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

C26H31N5O4S — CID 40629391

IUPAC4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C26H31N5O4S/c1-5-35-18-13-11-17(12-14-18)21(24(33)29-26(2,3)4)31(15-16-9-7-6-8-10-16)25(34)22-19(27)20(23(28)32)30-36-22/h6-14,21H,5,15,27H2,1-4H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyXQHBCQZKBQRFQS-NRFANRHFSA-N
MW509.63 g/mol
LogP3.52
Rot. Bonds9

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

4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40629391) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40629391
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C26H31N5O4S/c1-5-35-18-13-11-17(12-14-18)21(24(33)29-26(2,3)4)31(15-16-9-7-6-8-10-16)25(34)22-19(27)20(23(28)32)30-36-22/h6-14,21H,5,15,27H2,1-4H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyXQHBCQZKBQRFQS-NRFANRHFSA-N
XLogP3.52
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185771
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581161
4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178885
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581132
4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189081
4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3174424
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40629305
4-amino-5-N-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616789
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-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40582523
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178839

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40629391) is 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1.
What is the InChIKey of 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is XQHBCQZKBQRFQS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-5-35-18-13-11-17(12-14-18)21(24(33)29-26(2,3)4)31(15-16-9-7-6-8-10-16)25(34)22-19(27)20(23(28)32)30-36-22/h6-14,21H,5,15,27H2,1-4H3,(H2,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40629391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).