(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C19H24N4OS2 — CID 128970629

IUPAC(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCSc1nnc(CNC(=O)[C@@]23CCC[C@@H]2CN(Cc2ccccc2)C3)s1
InChIInChI=1S/C19H24N4OS2/c1-25-18-22-21-16(26-18)10-20-17(24)19-9-5-8-15(19)12-23(13-19)11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,20,24)/t15-,19-/m1/s1
InChIKeyQPBJPEYYCFUCKI-DNVCBOLYSA-N
MW388.56 g/mol
LogP3.18
Rot. Bonds6

About (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 128970629) has the molecular formula C19H24N4OS2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID128970629
Molecular FormulaC19H24N4OS2
Molecular Weight388.56 g/mol
Exact Mass388.14
IUPAC Name(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCSc1nnc(CNC(=O)[C@@]23CCC[C@@H]2CN(Cc2ccccc2)C3)s1
InChIInChI=1S/C19H24N4OS2/c1-25-18-22-21-16(26-18)10-20-17(24)19-9-5-8-15(19)12-23(13-19)11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,20,24)/t15-,19-/m1/s1
InChIKeyQPBJPEYYCFUCKI-DNVCBOLYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 128965687
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 128972678
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(3aS,6aR)-2-[2-oxo-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681181
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045156
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 128970629) is (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is CSc1nnc(CNC(=O)[C@@]23CCC[C@@H]2CN(Cc2ccccc2)C3)s1.
What is the InChIKey of (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is QPBJPEYYCFUCKI-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H24N4OS2/c1-25-18-22-21-16(26-18)10-20-17(24)19-9-5-8-15(19)12-23(13-19)11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,20,24)/t15-,19-/m1/s1.
What are the key properties of (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 128970629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).