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

C32H33FN4O3S — CID 98099649

IUPAC4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2cccc(C)c2C)cc1
InChIInChI=1S/C32H33FN4O3S/c1-19-7-6-10-26(20(19)2)37(32(39)30-27(34)28(36-41-30)21-11-15-23(33)16-12-21)29(22-13-17-25(40-3)18-14-22)31(38)35-24-8-4-5-9-24/h6-7,10-18,24,29H,4-5,8-9,34H2,1-3H3,(H,35,38)/t29-/m1/s1
InChIKeyLKFCAZRPZGPOPT-GDLZYMKVSA-N
MW572.71 g/mol
LogP6.60
Rot. Bonds8

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

4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide (PubChem CID 98099649) has the molecular formula C32H33FN4O3S and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide
PubChem CID98099649
Molecular FormulaC32H33FN4O3S
Molecular Weight572.71 g/mol
Exact Mass572.23
IUPAC Name4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2cccc(C)c2C)cc1
InChIInChI=1S/C32H33FN4O3S/c1-19-7-6-10-26(20(19)2)37(32(39)30-27(34)28(36-41-30)21-11-15-23(33)16-12-21)29(22-13-17-25(40-3)18-14-22)31(38)35-24-8-4-5-9-24/h6-7,10-18,24,29H,4-5,8-9,34H2,1-3H3,(H,35,38)/t29-/m1/s1
InChIKeyLKFCAZRPZGPOPT-GDLZYMKVSA-N
XLogP6.60
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 3192704
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-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide
CID 98099663
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
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094794
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664792
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-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
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308126
4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177549
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308170

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
The IUPAC name of 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) is 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2cccc(C)c2C)cc1.
What is the InChIKey of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
The InChIKey is LKFCAZRPZGPOPT-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33FN4O3S/c1-19-7-6-10-26(20(19)2)37(32(39)30-27(34)28(36-41-30)21-11-15-23(33)16-12-21)29(22-13-17-25(40-3)18-14-22)31(38)35-24-8-4-5-9-24/h6-7,10-18,24,29H,4-5,8-9,34H2,1-3H3,(H,35,38)/t29-/m1/s1.
What are the key properties of 4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 6.60, 8 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]-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 98099649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).