4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide

C24H33N5O3S — CID 3180593

IUPAC4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C24H33N5O3S/c1-15(2)13-18(23(31)27-17-11-7-4-8-12-17)29(14-16-9-5-3-6-10-16)24(32)21-19(25)20(22(26)30)28-33-21/h3,5-6,9-10,15,17-18H,4,7-8,11-14,25H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyPEGGYPZAHKFXSV-UHFFFAOYSA-N
MW471.63 g/mol
LogP3.33
Rot. Bonds9

About 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180593) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3180593
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C24H33N5O3S/c1-15(2)13-18(23(31)27-17-11-7-4-8-12-17)29(14-16-9-5-3-6-10-16)24(32)21-19(25)20(22(26)30)28-33-21/h3,5-6,9-10,15,17-18H,4,7-8,11-14,25H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyPEGGYPZAHKFXSV-UHFFFAOYSA-N
XLogP3.33
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide
CID 11496836
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(1-cyclohexylcarbamoyl-ethyl)-o-tolyl-amide]
CID 3174304
{(4-Amino-3-carbamoyl-isothiazole-5-carbonyl)-[cyclohexylcarbamoyl-(4-fluoro-phenyl)-methyl]-amino}-acetic acid ethyl ester
CID 3174461
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(benzylcarbamoyl-methyl)-(4-fluoro-phenyl)-amide]
CID 3177294
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(1-benzylcarbamoyl-ethyl)-(2-chloro-benzyl)-amide]
CID 3177311
4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178666
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(1-tert-butylcarbamoyl-butyl)-(4-fluoro-benzyl)-amide]
CID 3178741
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[cyclopentylcarbamoylmethyl-(3-trifluoromethyl-phenyl)-amide]
CID 3179757
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(2-chloro-benzyl)-(1-cyclopentylcarbamoyl-propyl)-amide]
CID 3179904
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(1-cyclopentylcarbamoyl-3-methyl-butyl)-p-tolyl-amide]
CID 3180077
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(cyclohexylcarbamoyl-p-tolyl-methyl)-(3-morpholin-4-yl-propyl)-amide]
CID 3180604
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-{(3,5-dimethyl-phenyl)-[(4-fluoro-benzylcarbamoyl)-methyl]-amide}
CID 3188689

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 3180593) is 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is PEGGYPZAHKFXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-15(2)13-18(23(31)27-17-11-7-4-8-12-17)29(14-16-9-5-3-6-10-16)24(32)21-19(25)20(22(26)30)28-33-21/h3,5-6,9-10,15,17-18H,4,7-8,11-14,25H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of 4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-benzyl-5-N-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 471.63 g/mol, XLogP of 3.33, 9 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-[1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).