4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C26H31N5O4S — CID 25310386

IUPAC4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C26H31N5O4S/c1-14-7-10-16(11-8-14)21(24(33)29-26(3,4)5)31(17-13-15(2)9-12-18(17)35-6)25(34)22-19(27)20(23(28)32)30-36-22/h7-13,21H,27H2,1-6H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyXOWNOMZVDUSLEZ-NRFANRHFSA-N
MW509.63 g/mol
LogP3.75
Rot. Bonds7

About 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25310386) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID25310386
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C26H31N5O4S/c1-14-7-10-16(11-8-14)21(24(33)29-26(3,4)5)31(17-13-15(2)9-12-18(17)35-6)25(34)22-19(27)20(23(28)32)30-36-22/h7-13,21H,27H2,1-6H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyXOWNOMZVDUSLEZ-NRFANRHFSA-N
XLogP3.75
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094933
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178852
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25310315
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-(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-[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-[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-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185755
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-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179021
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40580921

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 25310386) is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is XOWNOMZVDUSLEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-14-7-10-16(11-8-14)21(24(33)29-26(3,4)5)31(17-13-15(2)9-12-18(17)35-6)25(34)22-19(27)20(23(28)32)30-36-22/h7-13,21H,27H2,1-6H3,(H2,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25310386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).