4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C27H31N5O3S — CID 25446877

IUPAC4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1
InChIInChI=1S/C27H31N5O3S/c1-15-9-12-18(13-10-15)23(26(34)30-19-6-4-5-7-19)32(20-14-16(2)8-11-17(20)3)27(35)24-21(28)22(25(29)33)31-36-24/h8-14,19,23H,4-7,28H2,1-3H3,(H2,29,33)(H,30,34)/t23-/m1/s1
InChIKeyXBTHBEHVBKPDMC-HSZRJFAPSA-N
MW505.64 g/mol
LogP4.20
Rot. Bonds7

About 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25446877) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID25446877
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1
InChIInChI=1S/C27H31N5O3S/c1-15-9-12-18(13-10-15)23(26(34)30-19-6-4-5-7-19)32(20-14-16(2)8-11-17(20)3)27(35)24-21(28)22(25(29)33)31-36-24/h8-14,19,23H,4-7,28H2,1-3H3,(H2,29,33)(H,30,34)/t23-/m1/s1
InChIKeyXBTHBEHVBKPDMC-HSZRJFAPSA-N
XLogP4.20
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308170
4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177549
4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177677
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25457807
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25457796
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-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308126
4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094540
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-(2,5-dimethylphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311891
4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189281
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185302

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 25446877) is 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1.
What is the InChIKey of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is XBTHBEHVBKPDMC-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-15-9-12-18(13-10-15)23(26(34)30-19-6-4-5-7-19)32(20-14-16(2)8-11-17(20)3)27(35)24-21(28)22(25(29)33)31-36-24/h8-14,19,23H,4-7,28H2,1-3H3,(H2,29,33)(H,30,34)/t23-/m1/s1.
What are the key properties of 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25446877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).