4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide

C33H35FN4O3S — CID 98099663

About 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide

4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide (PubChem CID 98099663) has the molecular formula C33H35FN4O3S and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide
• PubChem CID: 98099663
• Molecular Formula: C33H35FN4O3S
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.24
• IUPAC Name: 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C33H35FN4O3S/c1-20(2)21-10-16-26(17-11-21)38(33(40)31-28(35)29(37-42-31)22-8-14-24(34)15-9-22)30(23-12-18-27(41-3)19-13-23)32(39)36-25-6-4-5-7-25/h8-20,25,30H,4-7,35H2,1-3H3,(H,36,39)/t30-/m1/s1
• InChIKey: LKVRSFAXIZLTCK-SSEXGKCCSA-N
• XLogP: 7.11
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide?

The IUPAC name of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide (CID 98099663) is 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide.

What is the SMILES notation for 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide?

The canonical SMILES for 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide?

The InChIKey is LKVRSFAXIZLTCK-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H35FN4O3S/c1-20(2)21-10-16-26(17-11-21)38(33(40)31-28(35)29(37-42-31)22-8-14-24(34)15-9-22)30(23-12-18-27(41-3)19-13-23)32(39)36-25-6-4-5-7-25/h8-20,25,30H,4-7,35H2,1-3H3,(H,36,39)/t30-/m1/s1.

What are the key properties of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide?

4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide has a molecular weight of 586.73 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 98099663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).