N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide

C26H35N5O3S — CID 3734198

IUPACN-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(C(=O)N(C)CCC#N)C1CCC2(C)Cc3sc(NC(=O)c4cccn4C)nc3C(C)C2C1O
InChIInChI=1S/C26H35N5O3S/c1-15(24(34)31(5)13-7-11-27)17-9-10-26(3)14-19-21(16(2)20(26)22(17)32)28-25(35-19)29-23(33)18-8-6-12-30(18)4/h6,8,12,15-17,20,22,32H,7,9-10,13-14H2,1-5H3,(H,28,29,33)
InChIKeyPHXFOLMBCXBAIP-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.80
Rot. Bonds6

About N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide

N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 3734198) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID3734198
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC NameN-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(C(=O)N(C)CCC#N)C1CCC2(C)Cc3sc(NC(=O)c4cccn4C)nc3C(C)C2C1O
InChIInChI=1S/C26H35N5O3S/c1-15(24(34)31(5)13-7-11-27)17-9-10-26(3)14-19-21(16(2)20(26)22(17)32)28-25(35-19)29-23(33)18-8-6-12-30(18)4/h6,8,12,15-17,20,22,32H,7,9-10,13-14H2,1-5H3,(H,28,29,33)
InChIKeyPHXFOLMBCXBAIP-UHFFFAOYSA-N
XLogP3.80
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide (CID 3734198) is N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide is CC(C(=O)N(C)CCC#N)C1CCC2(C)Cc3sc(NC(=O)c4cccn4C)nc3C(C)C2C1O.
What is the InChIKey of N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is PHXFOLMBCXBAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-15(24(34)31(5)13-7-11-27)17-9-10-26(3)14-19-21(16(2)20(26)22(17)32)28-25(35-19)29-23(33)18-8-6-12-30(18)4/h6,8,12,15-17,20,22,32H,7,9-10,13-14H2,1-5H3,(H,28,29,33).
What are the key properties of N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide?
N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3734198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).