N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide

C25H22FN5O2S — CID 90401987

IUPACN-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
SMILESO=C(NC1=NC2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C25H22FN5O2S/c26-19-9-10-21(28-13-19)23(33)29-20-8-4-7-17(11-20)25-15-27-12-18(25)14-34-24(31-25)30-22(32)16-5-2-1-3-6-16/h1-11,13,18,27H,12,14-15H2,(H,29,33)(H,30,31,32)/t18-,25?/m0/s1
InChIKeyZUNWHRHNQOUEKY-CPFIQGLUSA-N
MW475.55 g/mol
LogP3.42
Rot. Bonds4

About N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 90401987) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID90401987
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC NameN-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
SMILESO=C(NC1=NC2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C25H22FN5O2S/c26-19-9-10-21(28-13-19)23(33)29-20-8-4-7-17(11-20)25-15-27-12-18(25)14-34-24(31-25)30-22(32)16-5-2-1-3-6-16/h1-11,13,18,27H,12,14-15H2,(H,29,33)(H,30,31,32)/t18-,25?/m0/s1
InChIKeyZUNWHRHNQOUEKY-CPFIQGLUSA-N
XLogP3.42
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90121147
N-[3-[2-benzamido-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
CID 123504750
N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762223
(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 90402006
N-[3-[(4aR,7aR)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 66860495
N-[6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90121162
N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762234
N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90068826
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253573
N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 88949631
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253535

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide (CID 90401987) is N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide is O=C(NC1=NC2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CNC[C@H]2CS1)c1ccccc1.
What is the InChIKey of N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is ZUNWHRHNQOUEKY-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c26-19-9-10-21(28-13-19)23(33)29-20-8-4-7-17(11-20)25-15-27-12-18(25)14-34-24(31-25)30-22(32)16-5-2-1-3-6-16/h1-11,13,18,27H,12,14-15H2,(H,29,33)(H,30,31,32)/t18-,25?/m0/s1.
What are the key properties of N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 90401987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).