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

C31H30F2N4O3S — CID 98099610

IUPAC4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(-c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C31H30F2N4O3S/c1-40-25-16-10-21(11-17-25)28(30(38)35-24-4-2-3-5-24)37(18-19-6-12-22(32)13-7-19)31(39)29-26(34)27(36-41-29)20-8-14-23(33)15-9-20/h6-17,24,28H,2-5,18,34H2,1H3,(H,35,38)/t28-/m1/s1
InChIKeyKKESYSNRWIZDFS-MUUNZHRXSA-N
MW576.67 g/mol
LogP6.12
Rot. Bonds9

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

4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide (PubChem CID 98099610) has the molecular formula C31H30F2N4O3S and a molecular weight of 576.67 g/mol. Its IUPAC name is 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide
PubChem CID98099610
Molecular FormulaC31H30F2N4O3S
Molecular Weight576.67 g/mol
Exact Mass576.20
IUPAC Name4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(-c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C31H30F2N4O3S/c1-40-25-16-10-21(11-17-25)28(30(38)35-24-4-2-3-5-24)37(18-19-6-12-22(32)13-7-19)31(39)29-26(34)27(36-41-29)20-8-14-23(33)15-9-20/h6-17,24,28H,2-5,18,34H2,1H3,(H,35,38)/t28-/m1/s1
InChIKeyKKESYSNRWIZDFS-MUUNZHRXSA-N
XLogP6.12
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide with MolForge

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Related Compounds

4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide
CID 98099531
4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 98099556
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
4-amino-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide
CID 3192703
4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide
CID 98099649
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98094822
4-amino-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 3192704
4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3180151
4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3-carboxamide
CID 98101686
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 25311731
4-amino-5-N-[2-(cyclopentylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3186383
N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 25315394

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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide (CID 98099610) is 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(-c3ccc(F)cc3)c2N)cc1.
What is the InChIKey of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide?
The InChIKey is KKESYSNRWIZDFS-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30F2N4O3S/c1-40-25-16-10-21(11-17-25)28(30(38)35-24-4-2-3-5-24)37(18-19-6-12-22(32)13-7-19)31(39)29-26(34)27(36-41-29)20-8-14-23(33)15-9-20/h6-17,24,28H,2-5,18,34H2,1H3,(H,35,38)/t28-/m1/s1.
What are the key properties of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide?
4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 6.12, 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-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 98099610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).