4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H35N5O5S — CID 3179605

IUPAC4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC
InChIInChI=1S/C25H35N5O5S/c1-14(2)11-12-28-24(32)21(15-9-10-17(34-3)18(13-15)35-4)30(16-7-5-6-8-16)25(33)22-19(26)20(23(27)31)29-36-22/h9-10,13-14,16,21H,5-8,11-12,26H2,1-4H3,(H2,27,31)(H,28,32)
InChIKeyKOFYHWNMYSDYDF-UHFFFAOYSA-N
MW517.65 g/mol
LogP3.13
Rot. Bonds11

About 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179605) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3179605
Molecular FormulaC25H35N5O5S
Molecular Weight517.65 g/mol
Exact Mass517.24
IUPAC Name4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC
InChIInChI=1S/C25H35N5O5S/c1-14(2)11-12-28-24(32)21(15-9-10-17(34-3)18(13-15)35-4)30(16-7-5-6-8-16)25(33)22-19(26)20(23(27)31)29-36-22/h9-10,13-14,16,21H,5-8,11-12,26H2,1-4H3,(H2,27,31)(H,28,32)
InChIKeyKOFYHWNMYSDYDF-UHFFFAOYSA-N
XLogP3.13
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185408
4-amino-5-N-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40651960
4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177414
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185778
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98094822
4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179596
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473320
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469
4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185592
4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179533
4-amino-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185796
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
CID 25459733

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3179605) is 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC.
What is the InChIKey of 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is KOFYHWNMYSDYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-14(2)11-12-28-24(32)21(15-9-10-17(34-3)18(13-15)35-4)30(16-7-5-6-8-16)25(33)22-19(26)20(23(27)31)29-36-22/h9-10,13-14,16,21H,5-8,11-12,26H2,1-4H3,(H2,27,31)(H,28,32).
What are the key properties of 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 517.65 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).