N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide

C20H29N3OS — CID 75868884

IUPACN-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide
SMILESCCCCn1c(SC(CC)C(=O)NCc2ccccc2)nc(C)c1C
InChIInChI=1S/C20H29N3OS/c1-5-7-13-23-16(4)15(3)22-20(23)25-18(6-2)19(24)21-14-17-11-9-8-10-12-17/h8-12,18H,5-7,13-14H2,1-4H3,(H,21,24)
InChIKeyNQKMNLXFUSAHLZ-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.49
Rot. Bonds9

About N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide

N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide (PubChem CID 75868884) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide
PubChem CID75868884
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC NameN-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide
SMILESCCCCn1c(SC(CC)C(=O)NCc2ccccc2)nc(C)c1C
InChIInChI=1S/C20H29N3OS/c1-5-7-13-23-16(4)15(3)22-20(23)25-18(6-2)19(24)21-14-17-11-9-8-10-12-17/h8-12,18H,5-7,13-14H2,1-4H3,(H,21,24)
InChIKeyNQKMNLXFUSAHLZ-UHFFFAOYSA-N
XLogP4.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one
CID 55590413
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
CID 46683933
N-benzyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylbutanamide
CID 46567831
N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 46658516
N-benzyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458256
(2R)-N-benzyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 40882453
N-benzyl-2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458827
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
CID 40811077
N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 3465928
N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112803953

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide?
The IUPAC name of N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide (CID 75868884) is N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide?
The canonical SMILES for N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide is CCCCn1c(SC(CC)C(=O)NCc2ccccc2)nc(C)c1C.
What is the InChIKey of N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide?
The InChIKey is NQKMNLXFUSAHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-5-7-13-23-16(4)15(3)22-20(23)25-18(6-2)19(24)21-14-17-11-9-8-10-12-17/h8-12,18H,5-7,13-14H2,1-4H3,(H,21,24).
What are the key properties of N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide?
N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide has a molecular weight of 359.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide is sourced from PubChem (CID 75868884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).