2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide

C18H29N3OS — CID 119447080

IUPAC2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C18H29N3OS/c1-15(2)17(23-14-16-6-4-3-5-7-16)18(22)20-10-13-21-11-8-19-9-12-21/h3-7,15,17,19H,8-14H2,1-2H3,(H,20,22)
InChIKeyYBYPWBCKRKERJW-UHFFFAOYSA-N
MW335.52 g/mol
LogP1.97
Rot. Bonds8

About 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide

2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide (PubChem CID 119447080) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide
PubChem CID119447080
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C18H29N3OS/c1-15(2)17(23-14-16-6-4-3-5-7-16)18(22)20-10-13-21-11-8-19-9-12-21/h3-7,15,17,19H,8-14H2,1-2H3,(H,20,22)
InChIKeyYBYPWBCKRKERJW-UHFFFAOYSA-N
XLogP1.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzylsulfanyl-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]propanamide
CID 96561983
N'-benzyl-N-(2-piperazin-1-ylethyl)-N'-propan-2-yloxamide
CID 108503431
N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide
CID 119548621
2,2-dimethyl-3-phenyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446443
2-phenyl-N-(2-piperazin-1-ylethyl)pentanamide
CID 119445557
4-(phenylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448903
3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045
4-(phenylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448902
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446966
1-phenyl-N-(2-piperazin-1-ylethyl)propan-2-amine
CID 21152799
2-(dibenzylamino)-N-(2-piperazin-1-ylethyl)acetamide;dihydrochloride
CID 119446477
1-phenyl-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 43599791

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide?
The IUPAC name of 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide (CID 119447080) is 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide.
What is the SMILES notation for 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide?
The canonical SMILES for 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide is CC(C)C(SCc1ccccc1)C(=O)NCCN1CCNCC1.
What is the InChIKey of 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide?
The InChIKey is YBYPWBCKRKERJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-15(2)17(23-14-16-6-4-3-5-7-16)18(22)20-10-13-21-11-8-19-9-12-21/h3-7,15,17,19H,8-14H2,1-2H3,(H,20,22).
What are the key properties of 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide?
2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide has a molecular weight of 335.52 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide is sourced from PubChem (CID 119447080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).