N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide

C20H24N4O2S — CID 155881482

IUPACN-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@]12C[C@@H](NC(=O)c3cscn3)C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H24N4O2S/c1-21-19(26)20-8-16(23-18(25)17-11-27-13-22-17)7-15(20)10-24(12-20)9-14-5-3-2-4-6-14/h2-6,11,13,15-16H,7-10,12H2,1H3,(H,21,26)(H,23,25)/t15-,16-,20-/m0/s1
InChIKeyLYSZVVOUJRNDEK-FTRWYGJKSA-N
MW384.51 g/mol
LogP1.90
Rot. Bonds5

About N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide

N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155881482) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID155881482
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@]12C[C@@H](NC(=O)c3cscn3)C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H24N4O2S/c1-21-19(26)20-8-16(23-18(25)17-11-27-13-22-17)7-15(20)10-24(12-20)9-14-5-3-2-4-6-14/h2-6,11,13,15-16H,7-10,12H2,1H3,(H,21,26)(H,23,25)/t15-,16-,20-/m0/s1
InChIKeyLYSZVVOUJRNDEK-FTRWYGJKSA-N
XLogP1.90
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735
(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579743
(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579755
N-(1-benzylpiperidin-3-yl)-1,3-thiazole-4-carboxamide
CID 63235597
2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 171150384
N-[(3R)-5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 42311318
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
N-[(1S)-1-[(2R)-4-benzylmorpholin-2-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 95981601
N-[6-[(3-methyl-2-pyridinyl)methyl]-6-azaspiro[3.4]octan-2-yl]-1,3-thiazole-4-carboxamide
CID 98897312
N-[(3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 26333932
N-[(3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 26333935
N-(3,3-dimethylcyclopentyl)-1,3-thiazole-4-carboxamide
CID 115880619

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide (CID 155881482) is N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@]12C[C@@H](NC(=O)c3cscn3)C[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LYSZVVOUJRNDEK-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-21-19(26)20-8-16(23-18(25)17-11-27-13-22-17)7-15(20)10-24(12-20)9-14-5-3-2-4-6-14/h2-6,11,13,15-16H,7-10,12H2,1H3,(H,21,26)(H,23,25)/t15-,16-,20-/m0/s1.
What are the key properties of N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide?
N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155881482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).