(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C21H27N3OS — CID 52646335

IUPAC(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-17(26-16-18-6-4-3-5-7-18)21(25)22-19-8-10-20(11-9-19)24-14-12-23(2)13-15-24/h3-11,17H,12-16H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyDTDPXPDBECYUCK-KRWDZBQOSA-N
MW369.53 g/mol
LogP3.70
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 52646335) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID52646335
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-17(26-16-18-6-4-3-5-7-18)21(25)22-19-8-10-20(11-9-19)24-14-12-23(2)13-15-24/h3-11,17H,12-16H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyDTDPXPDBECYUCK-KRWDZBQOSA-N
XLogP3.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100500248
(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 95288755
2-benzylsulfanyl-N-(5-piperidin-1-yl-2-pyridinyl)propanamide
CID 60516460
(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2647848
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4898224
(2S)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 30857945
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpentanamide
CID 39911400
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-phenylpropanamide
CID 110406324
(2R)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylsulfanylpropanamide
CID 42297885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 52646335) is (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is DTDPXPDBECYUCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-17(26-16-18-6-4-3-5-7-18)21(25)22-19-8-10-20(11-9-19)24-14-12-23(2)13-15-24/h3-11,17H,12-16H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 369.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 52646335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).