N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C90H95Br4N15O8S4 — CID 159975186

IUPACN-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.COc1ccc(CC2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3cccc(Br)c3)C2)c(OC)c1.NC1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3cccc(Br)c3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C29H29BrN2O3S.C26H32BrN5O4S.C19H18BrN3OS.C16H16BrN5S/c1-34-25-12-11-21(26(16-25)35-2)13-19-14-23-18-36-28(31-27(33)20-7-4-3-5-8-20)32-29(23,17-19)22-9-6-10-24(30)15-22;1-24(2,3)35-22(33)32(23(34)36-25(4,5)6)21-30-26(17-8-7-9-19(27)12-17)16-31(14-18(26)15-37-21)20-13-28-10-11-29-20;20-16-8-4-7-14(9-16)19-12-21-10-15(19)11-25-18(23-19)22-17(24)13-5-2-1-3-6-13;17-13-3-1-2-11(6-13)16-10-22(14-7-19-4-5-20-14)8-12(16)9-23-15(18)21-16/h3-12,15-16,19,23H,13-14,17-18H2,1-2H3,(H,31,32,33);7-13,18H,14-16H2,1-6H3;1-9,15,21H,10-12H2,(H,22,23,24);1-7,12H,8-10H2,(H2,18,21)/t19?,23-,29+;18-,26+;15-,19+;12-,16+/m0000/s1
InChIKeyOFBGKHMQEKUHLF-OCDFFWEUSA-N
MW1962.73 g/mol
LogP18.34
Rot. Bonds12

About N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 159975186) has the molecular formula C90H95Br4N15O8S4 and a molecular weight of 1962.73 g/mol. Its IUPAC name is N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound NameN-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID159975186
Molecular FormulaC90H95Br4N15O8S4
Molecular Weight1962.73 g/mol
Exact Mass1957.31
IUPAC NameN-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.COc1ccc(CC2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3cccc(Br)c3)C2)c(OC)c1.NC1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3cccc(Br)c3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C29H29BrN2O3S.C26H32BrN5O4S.C19H18BrN3OS.C16H16BrN5S/c1-34-25-12-11-21(26(16-25)35-2)13-19-14-23-18-36-28(31-27(33)20-7-4-3-5-8-20)32-29(23,17-19)22-9-6-10-24(30)15-22;1-24(2,3)35-22(33)32(23(34)36-25(4,5)6)21-30-26(17-8-7-9-19(27)12-17)16-31(14-18(26)15-37-21)20-13-28-10-11-29-20;20-16-8-4-7-14(9-16)19-12-21-10-15(19)11-25-18(23-19)22-17(24)13-5-2-1-3-6-13;17-13-3-1-2-11(6-13)16-10-22(14-7-19-4-5-20-14)8-12(16)9-23-15(18)21-16/h3-12,15-16,19,23H,13-14,17-18H2,1-2H3,(H,31,32,33);7-13,18H,14-16H2,1-6H3;1-9,15,21H,10-12H2,(H,22,23,24);1-7,12H,8-10H2,(H2,18,21)/t19?,23-,29+;18-,26+;15-,19+;12-,16+/m0000/s1
InChIKeyOFBGKHMQEKUHLF-OCDFFWEUSA-N
XLogP18.34
TPSA278.03 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001962.73
LogP ≤ 518.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 159975186) is N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.COc1ccc(CC2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3cccc(Br)c3)C2)c(OC)c1.NC1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3cccc(Br)c3)CNC[C@H]2CS1)c1ccccc1.
What is the InChIKey of N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is OFBGKHMQEKUHLF-OCDFFWEUSA-N. The full InChI is InChI=1S/C29H29BrN2O3S.C26H32BrN5O4S.C19H18BrN3OS.C16H16BrN5S/c1-34-25-12-11-21(26(16-25)35-2)13-19-14-23-18-36-28(31-27(33)20-7-4-3-5-8-20)32-29(23,17-19)22-9-6-10-24(30)15-22;1-24(2,3)35-22(33)32(23(34)36-25(4,5)6)21-30-26(17-8-7-9-19(27)12-17)16-31(14-18(26)15-37-21)20-13-28-10-11-29-20;20-16-8-4-7-14(9-16)19-12-21-10-15(19)11-25-18(23-19)22-17(24)13-5-2-1-3-6-13;17-13-3-1-2-11(6-13)16-10-22(14-7-19-4-5-20-14)8-12(16)9-23-15(18)21-16/h3-12,15-16,19,23H,13-14,17-18H2,1-2H3,(H,31,32,33);7-13,18H,14-16H2,1-6H3;1-9,15,21H,10-12H2,(H,22,23,24);1-7,12H,8-10H2,(H2,18,21)/t19?,23-,29+;18-,26+;15-,19+;12-,16+/m0000/s1.
What are the key properties of N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1962.73 g/mol, XLogP of 18.34, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]benzamide;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 159975186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).