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

C28H26ClN5O5S — CID 98094575

IUPAC4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2Cl)cc1OC
InChIInChI=1S/C28H26ClN5O5S/c1-38-20-13-12-17(14-21(20)39-2)24(27(36)32-15-16-8-4-3-5-9-16)34(19-11-7-6-10-18(19)29)28(37)25-22(30)23(26(31)35)33-40-25/h3-14,24H,15,30H2,1-2H3,(H2,31,35)(H,32,36)/t24-/m0/s1
InChIKeyGLNKUUYZLVEXHW-DEOSSOPVSA-N
MW580.07 g/mol
LogP4.20
Rot. Bonds10

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

4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98094575) has the molecular formula C28H26ClN5O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID98094575
Molecular FormulaC28H26ClN5O5S
Molecular Weight580.07 g/mol
Exact Mass579.13
IUPAC Name4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2Cl)cc1OC
InChIInChI=1S/C28H26ClN5O5S/c1-38-20-13-12-17(14-21(20)39-2)24(27(36)32-15-16-8-4-3-5-9-16)34(19-11-7-6-10-18(19)29)28(37)25-22(30)23(26(31)35)33-40-25/h3-14,24H,15,30H2,1-2H3,(H2,31,35)(H,32,36)/t24-/m0/s1
InChIKeyGLNKUUYZLVEXHW-DEOSSOPVSA-N
XLogP4.20
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.07
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185348
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-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177370
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473283
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-[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)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185331
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
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-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090011
4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177577
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089975

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98094575) is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2Cl)cc1OC.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is GLNKUUYZLVEXHW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26ClN5O5S/c1-38-20-13-12-17(14-21(20)39-2)24(27(36)32-15-16-8-4-3-5-9-16)34(19-11-7-6-10-18(19)29)28(37)25-22(30)23(26(31)35)33-40-25/h3-14,24H,15,30H2,1-2H3,(H2,31,35)(H,32,36)/t24-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 580.07 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98094575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).