4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H28ClN5O3S — CID 40586627

IUPAC4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C25H28ClN5O3S/c1-15(2)12-13-29-24(33)21(17-8-10-18(26)11-9-17)31(14-16-6-4-3-5-7-16)25(34)22-19(27)20(23(28)32)30-35-22/h3-11,15,21H,12-14,27H2,1-2H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyUWVPHBXZROLLJX-NRFANRHFSA-N
MW514.05 g/mol
LogP4.02
Rot. Bonds10

About 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40586627) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40586627
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC Name4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C25H28ClN5O3S/c1-15(2)12-13-29-24(33)21(17-8-10-18(26)11-9-17)31(14-16-6-4-3-5-7-16)25(34)22-19(27)20(23(28)32)30-35-22/h3-11,15,21H,12-14,27H2,1-2H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyUWVPHBXZROLLJX-NRFANRHFSA-N
XLogP4.02
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-benzyl-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179512
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-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586635
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-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3190390
4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307429
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586736
4-amino-5-N-(furan-2-ylmethyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179518
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-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98091156

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40586627) is 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is UWVPHBXZROLLJX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-15(2)12-13-29-24(33)21(17-8-10-18(26)11-9-17)31(14-16-6-4-3-5-7-16)25(34)22-19(27)20(23(28)32)30-35-22/h3-11,15,21H,12-14,27H2,1-2H3,(H2,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 514.05 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).