4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C29H41N5O3S — CID 40620318

About 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40620318) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40620318
• Molecular Formula: C29H41N5O3S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.29
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1cccc(C)c1C
• InChI: InChI=1S/C29H41N5O3S/c1-4-11-23(27(35)31-20-15-8-9-16-20)34(22-17-10-12-18(2)19(22)3)29(37)26-24(30)25(33-38-26)28(36)32-21-13-6-5-7-14-21/h10,12,17,20-21,23H,4-9,11,13-16,30H2,1-3H3,(H,31,35)(H,32,36)/t23-/m0/s1
• InChIKey: KFNPCTQEOSBOJN-QHCPKHFHSA-N
• XLogP: 5.28
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40620318) is 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1cccc(C)c1C.

What is the InChIKey of 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is KFNPCTQEOSBOJN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41N5O3S/c1-4-11-23(27(35)31-20-15-8-9-16-20)34(22-17-10-12-18(2)19(22)3)29(37)26-24(30)25(33-38-26)28(36)32-21-13-6-5-7-14-21/h10,12,17,20-21,23H,4-9,11,13-16,30H2,1-3H3,(H,31,35)(H,32,36)/t23-/m0/s1.

What are the key properties of 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 539.75 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40620318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).