4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide

C31H30F2N4O3S — CID 98099531

IUPAC4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H30F2N4O3S/c1-40-25-17-9-20(10-18-25)28(30(38)35-23-5-3-2-4-6-23)37(24-15-13-22(33)14-16-24)31(39)29-26(34)27(36-41-29)19-7-11-21(32)12-8-19/h7-18,23,28H,2-6,34H2,1H3,(H,35,38)/t28-/m0/s1
InChIKeyOBHLLKPONVJURO-NDEPHWFRSA-N
MW576.67 g/mol
LogP6.52
Rot. Bonds8

About 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide

4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide (PubChem CID 98099531) has the molecular formula C31H30F2N4O3S and a molecular weight of 576.67 g/mol. Its IUPAC name is 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide
PubChem CID98099531
Molecular FormulaC31H30F2N4O3S
Molecular Weight576.67 g/mol
Exact Mass576.20
IUPAC Name4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H30F2N4O3S/c1-40-25-17-9-20(10-18-25)28(30(38)35-23-5-3-2-4-6-23)37(24-15-13-22(33)14-16-24)31(39)29-26(34)27(36-41-29)19-7-11-21(32)12-8-19/h7-18,23,28H,2-6,34H2,1H3,(H,35,38)/t28-/m0/s1
InChIKeyOBHLLKPONVJURO-NDEPHWFRSA-N
XLogP6.52
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 3192704
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-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
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-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185632
4-amino-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4999385
4-amino-3-N-cyclohexyl-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3182361
4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173289
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185505

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide (CID 98099531) is 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
The InChIKey is OBHLLKPONVJURO-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30F2N4O3S/c1-40-25-17-9-20(10-18-25)28(30(38)35-23-5-3-2-4-6-23)37(24-15-13-22(33)14-16-24)31(39)29-26(34)27(36-41-29)19-7-11-21(32)12-8-19/h7-18,23,28H,2-6,34H2,1H3,(H,35,38)/t28-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide?
4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 98099531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).