(4-chloro-2-pyridinyl) 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]carbamate

C27H29ClN4O3S — CID 67411174

About (4-chloro-2-pyridinyl) 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]carbamate

(4-chloro-2-pyridinyl) 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]carbamate (PubChem CID 67411174) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is (4-chloro-2-pyridinyl) 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]carbamate.

Molecular Properties

• Compound Name: (4-chloro-2-pyridinyl) 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]carbamate
• PubChem CID: 67411174
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: (4-chloro-2-pyridinyl) 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]carbamate
• SMILES: Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)Oc2cc(Cl)ccn2)c1
• InChI: InChI=1S/C27H29ClN4O3S/c1-15-5-4-6-18(9-15)25-24(31-17(3)36-25)26(33)32-14-19-10-16(2)11-21(19)22(32)13-30-27(34)35-23-12-20(28)7-8-29-23/h4-9,12,16,19,21-22H,10-11,13-14H2,1-3H3,(H,30,34)/t16?,19-,21-,22+/m0/s1
• InChIKey: SLYXIRNPFJPKRG-VKYAGHOHSA-N
• XLogP: 5.75
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-pyridinyl) 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]carbamate?

The IUPAC name of (4-chloro-2-pyridinyl) 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]carbamate (CID 67411174) is (4-chloro-2-pyridinyl) 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]carbamate.

What is the SMILES notation for (4-chloro-2-pyridinyl) 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]carbamate?

The canonical SMILES for (4-chloro-2-pyridinyl) 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]carbamate is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)Oc2cc(Cl)ccn2)c1.

What is the InChIKey of (4-chloro-2-pyridinyl) 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]carbamate?

The InChIKey is SLYXIRNPFJPKRG-VKYAGHOHSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-15-5-4-6-18(9-15)25-24(31-17(3)36-25)26(33)32-14-19-10-16(2)11-21(19)22(32)13-30-27(34)35-23-12-20(28)7-8-29-23/h4-9,12,16,19,21-22H,10-11,13-14H2,1-3H3,(H,30,34)/t16?,19-,21-,22+/m0/s1.

What are the key properties of (4-chloro-2-pyridinyl) 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]carbamate?

(4-chloro-2-pyridinyl) 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]carbamate has a molecular weight of 525.07 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2-pyridinyl) 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]carbamate is sourced from PubChem (CID 67411174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).