4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide

C21H27N3O3S — CID 92722789

IUPAC4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide
SMILESO=C(NC1CCCCCC1)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1
InChIInChI=1S/C21H27N3O3S/c25-19-12-23(21(27)18-13-28-14-24(18)19)11-15-7-9-16(10-8-15)20(26)22-17-5-3-1-2-4-6-17/h7-10,17-18H,1-6,11-14H2,(H,22,26)/t18-/m1/s1
InChIKeySWIBXPSQEIZGEU-GOSISDBHSA-N
MW401.53 g/mol
LogP2.38
Rot. Bonds4

About 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide

4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide (PubChem CID 92722789) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide.

Molecular Properties

Compound Name4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide
PubChem CID92722789
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide
SMILESO=C(NC1CCCCCC1)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1
InChIInChI=1S/C21H27N3O3S/c25-19-12-23(21(27)18-13-28-14-24(18)19)11-15-7-9-16(10-8-15)20(26)22-17-5-3-1-2-4-6-17/h7-10,17-18H,1-6,11-14H2,(H,22,26)/t18-/m1/s1
InChIKeySWIBXPSQEIZGEU-GOSISDBHSA-N
XLogP2.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide
CID 92721591
N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272424
4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
CID 124769892
4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
CID 124769891
4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 46277155
4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(1-phenylethyl)benzamide
CID 46277163
4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 92722827
N-cyclohexyl-4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 27670779
N-[2-(4-chlorophenyl)ethyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272369
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 92721601
4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 92722045
N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46275416

Frequently Asked Questions

What is the IUPAC name of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide?
The IUPAC name of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide (CID 92722789) is 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide.
What is the SMILES notation for 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide?
The canonical SMILES for 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide is O=C(NC1CCCCCC1)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide?
The InChIKey is SWIBXPSQEIZGEU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O3S/c25-19-12-23(21(27)18-13-28-14-24(18)19)11-15-7-9-16(10-8-15)20(26)22-17-5-3-1-2-4-6-17/h7-10,17-18H,1-6,11-14H2,(H,22,26)/t18-/m1/s1.
What are the key properties of 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide?
4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide has a molecular weight of 401.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-cycloheptylbenzamide is sourced from PubChem (CID 92722789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).