4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide

C35H39N5O4S — CID 3859201

About 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3859201) has the molecular formula C35H39N5O4S and a molecular weight of 625.80 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3859201
• Molecular Formula: C35H39N5O4S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.27
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C35H39N5O4S/c1-44-26-20-18-23(19-21-26)31(34(42)38-25-14-6-7-15-25)40(28-17-9-11-22-10-5-8-16-27(22)28)35(43)32-29(36)30(39-45-32)33(41)37-24-12-3-2-4-13-24/h5,8-11,16-21,24-25,31H,2-4,6-7,12-15,36H2,1H3,(H,37,41)(H,38,42)
• InChIKey: XXVWBRHWHURIIF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide (CID 3859201) is 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c2cccc3ccccc23)cc1.

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

The InChIKey is XXVWBRHWHURIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4S/c1-44-26-20-18-23(19-21-26)31(34(42)38-25-14-6-7-15-25)40(28-17-9-11-22-10-5-8-16-27(22)28)35(43)32-29(36)30(39-45-32)33(41)37-24-12-3-2-4-13-24/h5,8-11,16-21,24-25,31H,2-4,6-7,12-15,36H2,1H3,(H,37,41)(H,38,42).

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

4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 625.80 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3859201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).