tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C27H35N3O5S — CID 146158007

About tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 146158007) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 146158007
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(34)29-22(17-9-5-4-6-10-17)25(33)30-14-8-13-21(30)24-28-20(16-36-24)23(32)18-11-7-12-19(31)15-18/h7,11-12,15-17,21-22,31H,4-6,8-10,13-14H2,1-3H3,(H,29,34)
• InChIKey: HBQZAOPJQYZDTM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 146158007) is tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1.

What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is HBQZAOPJQYZDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(34)29-22(17-9-5-4-6-10-17)25(33)30-14-8-13-21(30)24-28-20(16-36-24)23(32)18-11-7-12-19(31)15-18/h7,11-12,15-17,21-22,31H,4-6,8-10,13-14H2,1-3H3,(H,29,34).

What are the key properties of tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 513.66 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 146158007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).