2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide

C14H21N3OS — CID 107024052

IUPAC2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCN1CCNCC1
InChIInChI=1S/C14H21N3OS/c1-11-2-3-12(19)10-13(11)14(18)16-6-9-17-7-4-15-5-8-17/h2-3,10,15,19H,4-9H2,1H3,(H,16,18)
InChIKeyVRDOTCWLZWLUEL-UHFFFAOYSA-N
MW279.41 g/mol
LogP0.92
Rot. Bonds4

About 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide

2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide (PubChem CID 107024052) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide
PubChem CID107024052
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCN1CCNCC1
InChIInChI=1S/C14H21N3OS/c1-11-2-3-12(19)10-13(11)14(18)16-6-9-17-7-4-15-5-8-17/h2-3,10,15,19H,4-9H2,1H3,(H,16,18)
InChIKeyVRDOTCWLZWLUEL-UHFFFAOYSA-N
XLogP0.92
TPSA44.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
2-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 106862040
2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034729
3-bromo-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81471524
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide
CID 66127121
N-(2-piperazin-1-ylethyl)-4-sulfanylthiophene-2-carboxamide
CID 107024051
4-chloro-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445404
2-(2,5-dimethylphenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 62537843
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide;hydrochloride
CID 119447776
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
6-methyl-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 43600318
4-methyl-3-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzamide
CID 119446273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide?
The IUPAC name of 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide (CID 107024052) is 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCCN1CCNCC1.
What is the InChIKey of 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide?
The InChIKey is VRDOTCWLZWLUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-11-2-3-12(19)10-13(11)14(18)16-6-9-17-7-4-15-5-8-17/h2-3,10,15,19H,4-9H2,1H3,(H,16,18).
What are the key properties of 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide?
2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide has a molecular weight of 279.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107024052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).