(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C20H21F2N3O2S — CID 67411747

IUPAC(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2C(N)=O)c(-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H21F2N3O2S/c1-9-5-12-8-25(17(19(23)26)13(12)6-9)20(27)16-18(28-10(2)24-16)11-3-4-14(21)15(22)7-11/h3-4,7,9,12-13,17H,5-6,8H2,1-2H3,(H2,23,26)/t9?,12-,13-,17-/m0/s1
InChIKeyNMHNRGULKDWGHX-RGVYDBRKSA-N
MW405.47 g/mol
LogP3.37
Rot. Bonds3

About (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 67411747) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID67411747
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2C(N)=O)c(-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H21F2N3O2S/c1-9-5-12-8-25(17(19(23)26)13(12)6-9)20(27)16-18(28-10(2)24-16)11-3-4-14(21)15(22)7-11/h3-4,7,9,12-13,17H,5-6,8H2,1-2H3,(H2,23,26)/t9?,12-,13-,17-/m0/s1
InChIKeyNMHNRGULKDWGHX-RGVYDBRKSA-N
XLogP3.37
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68632827
(1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68633676
(1S,2S,5R)-3-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68634906
2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411156
2-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411286
[(3aS)-3-(aminomethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 67409593
(1S,2S,5R)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 87523905
[2-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67262628
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68632496
[(5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650119
[(1S,2R,5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650121
[(1R,2S,5S)-2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 24815582

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 67411747) is (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is Cc1nc(C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2C(N)=O)c(-c2ccc(F)c(F)c2)s1.
What is the InChIKey of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is NMHNRGULKDWGHX-RGVYDBRKSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-9-5-12-8-25(17(19(23)26)13(12)6-9)20(27)16-18(28-10(2)24-16)11-3-4-14(21)15(22)7-11/h3-4,7,9,12-13,17H,5-6,8H2,1-2H3,(H2,23,26)/t9?,12-,13-,17-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 67411747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).