4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C29H29N5O4S — CID 98089777

IUPAC4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H29N5O4S/c1-17-9-14-22(18(2)15-17)34(29(37)26-23(30)24(27(31)35)33-39-26)25(20-10-12-21(38-3)13-11-20)28(36)32-16-19-7-5-4-6-8-19/h4-15,25H,16,30H2,1-3H3,(H2,31,35)(H,32,36)/t25-/m0/s1
InChIKeyZPDJYLHRBALDKT-VWLOTQADSA-N
MW543.65 g/mol
LogP4.15
Rot. Bonds9

About 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98089777) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID98089777
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H29N5O4S/c1-17-9-14-22(18(2)15-17)34(29(37)26-23(30)24(27(31)35)33-39-26)25(20-10-12-21(38-3)13-11-20)28(36)32-16-19-7-5-4-6-8-19/h4-15,25H,16,30H2,1-3H3,(H2,31,35)(H,32,36)/t25-/m0/s1
InChIKeyZPDJYLHRBALDKT-VWLOTQADSA-N
XLogP4.15
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177362
4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177370
4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096160
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185575
4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185339
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308214
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177708
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98097337
4-amino-5-N-[1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173398
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177700
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189039
4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185348

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98089777) is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ZPDJYLHRBALDKT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-17-9-14-22(18(2)15-17)34(29(37)26-23(30)24(27(31)35)33-39-26)25(20-10-12-21(38-3)13-11-20)28(36)32-16-19-7-5-4-6-8-19/h4-15,25H,16,30H2,1-3H3,(H2,31,35)(H,32,36)/t25-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 543.65 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98089777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).