N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C20H32N4O3S — CID 3205668

IUPACN'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1
InChIInChI=1S/C20H32N4O3S/c1-15(2)10-11-21-18(26)14-24(16-6-4-3-5-7-16)19(27)9-8-17(25)23-20-22-12-13-28-20/h12-13,15-16H,3-11,14H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyQWFBWHDROPDGMW-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.19
Rot. Bonds10

About N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205668) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205668
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1
InChIInChI=1S/C20H32N4O3S/c1-15(2)10-11-21-18(26)14-24(16-6-4-3-5-7-16)19(27)9-8-17(25)23-20-22-12-13-28-20/h12-13,15-16H,3-11,14H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyQWFBWHDROPDGMW-UHFFFAOYSA-N
XLogP3.19
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N1-Cyclopentyl-N2-(thiazol-2-YL)oxalamide
CID 2255489
2-(4-methylpiperidin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2976467
1-[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl]piperidine-4-carboxamide
CID 6462725
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 8141687
(2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide
CID 44308624
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanamide
CID 44308640
1-Thiazol-2-yl-piperidine-4-carboxylic acid cyclohexylamide
CID 656358
(2R)-N-[(2S)-4,4-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanamide
CID 44308295
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]pentanamide
CID 44308297
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pentanamide
CID 44308298
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pentanamide
CID 44308304
2-(4-Acetylamino-piperidin-1-yl)-N-thiazol-2-yl-acetamide
CID 3220976

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205668) is N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is QWFBWHDROPDGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-15(2)10-11-21-18(26)14-24(16-6-4-3-5-7-16)19(27)9-8-17(25)23-20-22-12-13-28-20/h12-13,15-16H,3-11,14H2,1-2H3,(H,21,26)(H,22,23,25).
What are the key properties of N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 408.57 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).