N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide

C28H30FN3O2S — CID 25154189

IUPACN-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C28H30FN3O2S/c1-16-6-4-7-19(10-16)26-25(31-18(3)35-26)28(34)32-15-21-11-17(2)12-23(21)24(32)14-30-27(33)20-8-5-9-22(29)13-20/h4-10,13,17,21,23-24H,11-12,14-15H2,1-3H3,(H,30,33)/t17?,21-,23-,24+/m0/s1
InChIKeyOXPKWBNTJNQBHV-DMJBVAGSSA-N
MW491.63 g/mol
LogP5.48
Rot. Bonds5

About N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide

N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 25154189) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide
PubChem CID25154189
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC NameN-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C28H30FN3O2S/c1-16-6-4-7-19(10-16)26-25(31-18(3)35-26)28(34)32-15-21-11-17(2)12-23(21)24(32)14-30-27(33)20-8-5-9-22(29)13-20/h4-10,13,17,21,23-24H,11-12,14-15H2,1-3H3,(H,30,33)/t17?,21-,23-,24+/m0/s1
InChIKeyOXPKWBNTJNQBHV-DMJBVAGSSA-N
XLogP5.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide (CID 25154189) is N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide?
The InChIKey is OXPKWBNTJNQBHV-DMJBVAGSSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c1-16-6-4-7-19(10-16)26-25(31-18(3)35-26)28(34)32-15-21-11-17(2)12-23(21)24(32)14-30-27(33)20-8-5-9-22(29)13-20/h4-10,13,17,21,23-24H,11-12,14-15H2,1-3H3,(H,30,33)/t17?,21-,23-,24+/m0/s1.
What are the key properties of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide?
N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 491.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 25154189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).