4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide

C27H31N5O3S — CID 76585085

About 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide

4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide (PubChem CID 76585085) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide
• PubChem CID: 76585085
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide
• SMILES: O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(C(=O)Nc2ccc3ccccc3c2)CC1=O
• InChI: InChI=1S/C27H31N5O3S/c33-24-18-31(27(35)29-22-11-10-20-8-4-5-9-21(20)17-22)13-14-32(24)23(16-19-6-2-1-3-7-19)25(34)30-26-28-12-15-36-26/h4-5,8-12,15,17,19,23H,1-3,6-7,13-14,16,18H2,(H,29,35)(H,28,30,34)
• InChIKey: KOYMFEFZRBWLEJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide?

The IUPAC name of 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide (CID 76585085) is 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide?

The canonical SMILES for 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide is O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(C(=O)Nc2ccc3ccccc3c2)CC1=O.

What is the InChIKey of 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide?

The InChIKey is KOYMFEFZRBWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c33-24-18-31(27(35)29-22-11-10-20-8-4-5-9-21(20)17-22)13-14-32(24)23(16-19-6-2-1-3-7-19)25(34)30-26-28-12-15-36-26/h4-5,8-12,15,17,19,23H,1-3,6-7,13-14,16,18H2,(H,29,35)(H,28,30,34).

What are the key properties of 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide?

4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 76585085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).