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

C26H29N5O5S — CID 40664729

IUPAC4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H29N5O5S/c1-35-18-11-7-15(8-12-18)22(25(33)29-16-5-3-4-6-16)31(17-9-13-19(36-2)14-10-17)26(34)23-20(27)21(24(28)32)30-37-23/h7-14,16,22H,3-6,27H2,1-2H3,(H2,28,32)(H,29,33)/t22-/m0/s1
InChIKeyTXKOQUWCIIQHDX-QFIPXVFZSA-N
MW523.62 g/mol
LogP3.29
Rot. Bonds9

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

4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40664729) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID40664729
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H29N5O5S/c1-35-18-11-7-15(8-12-18)22(25(33)29-16-5-3-4-6-16)31(17-9-13-19(36-2)14-10-17)26(34)23-20(27)21(24(28)32)30-37-23/h7-14,16,22H,3-6,27H2,1-2H3,(H2,28,32)(H,29,33)/t22-/m0/s1
InChIKeyTXKOQUWCIIQHDX-QFIPXVFZSA-N
XLogP3.29
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185505
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-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185622
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185302
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090108
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 40587172
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185317
4-amino-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40581521
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664792
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40664729) is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is TXKOQUWCIIQHDX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-35-18-11-7-15(8-12-18)22(25(33)29-16-5-3-4-6-16)31(17-9-13-19(36-2)14-10-17)26(34)23-20(27)21(24(28)32)30-37-23/h7-14,16,22H,3-6,27H2,1-2H3,(H2,28,32)(H,29,33)/t22-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.29, 9 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-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40664729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).