4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C26H30N6O5S — CID 3185604

IUPAC4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC
InChIInChI=1S/C26H30N6O5S/c1-36-18-10-9-16(12-19(18)37-2)22(25(34)30-17-7-3-4-8-17)32(14-15-6-5-11-29-13-15)26(35)23-20(27)21(24(28)33)31-38-23/h5-6,9-13,17,22H,3-4,7-8,14,27H2,1-2H3,(H2,28,33)(H,30,34)
InChIKeyZUBFNODLDLHKIP-UHFFFAOYSA-N
MW538.63 g/mol
LogP2.68
Rot. Bonds10

About 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185604) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185604
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Name4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC
InChIInChI=1S/C26H30N6O5S/c1-36-18-10-9-16(12-19(18)37-2)22(25(34)30-17-7-3-4-8-17)32(14-15-6-5-11-29-13-15)26(35)23-20(27)21(24(28)33)31-38-23/h5-6,9-13,17,22H,3-4,7-8,14,27H2,1-2H3,(H2,28,33)(H,30,34)
InChIKeyZUBFNODLDLHKIP-UHFFFAOYSA-N
XLogP2.68
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-Amino-N5-[(cyclohexylcarbamoyl)(4-hydroxy-3-methoxyphenyl)methyl]-N5-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185285
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide
CID 71667379
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-{benzyl-[cyclopentylcarbamoyl-(4-hydroxy-3-methoxy-phenyl)-methyl]-amide}
CID 3180274
4-Amino-N5-[(benzylcarbamoyl)(3,4-dimethoxyphenyl)methyl]-N5-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185547
4-Amino-N5-[(cyclopentylcarbamoyl)(3,4-dimethoxyphenyl)methyl]-N5-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185592
4-Amino-N5-[(cyclopentylcarbamoyl)(3,4-dimethoxyphenyl)methyl]-N5-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185593
4-Amino-N5-[(cyclopentylcarbamoyl)(3,4,5-trimethoxyphenyl)methyl]-N5-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185610
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-({(3,4-dimethoxy-phenyl)-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-o-tolyl-amide)
CID 3185665
4-Amino-N5-[(3,4-dimethoxyphenyl)[(oxolan-2-ylmethyl)carbamoyl]methyl]-N5-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185668
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-({(4-ethoxy-phenyl)-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-pyridin-3-ylmethyl-amide)
CID 3185707
4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-quinolin-6-ylethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189229
N-(3,4-dimethoxyphenethyl)-1-methyl-4-[(3-methylpiperidino)sulfonyl]-1H-pyrrole-2-carboxamide
CID 16029043

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185604) is 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC.
What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ZUBFNODLDLHKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-36-18-10-9-16(12-19(18)37-2)22(25(34)30-17-7-3-4-8-17)32(14-15-6-5-11-29-13-15)26(35)23-20(27)21(24(28)33)31-38-23/h5-6,9-13,17,22H,3-4,7-8,14,27H2,1-2H3,(H2,28,33)(H,30,34).
What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 538.63 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).