(2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide

C21H23N3OS — CID 92678022

IUPAC(2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
SMILESCc1nccn1-c1ccccc1CNC(=O)[C@H](C)SCc1ccccc1
InChIInChI=1S/C21H23N3OS/c1-16(26-15-18-8-4-3-5-9-18)21(25)23-14-19-10-6-7-11-20(19)24-13-12-22-17(24)2/h3-13,16H,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyUPCWRJJRFFMTDU-INIZCTEOSA-N
MW365.50 g/mol
LogP4.12
Rot. Bonds7

About (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide

(2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide (PubChem CID 92678022) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
PubChem CID92678022
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
SMILESCc1nccn1-c1ccccc1CNC(=O)[C@H](C)SCc1ccccc1
InChIInChI=1S/C21H23N3OS/c1-16(26-15-18-8-4-3-5-9-18)21(25)23-14-19-10-6-7-11-20(19)24-13-12-22-17(24)2/h3-13,16H,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyUPCWRJJRFFMTDU-INIZCTEOSA-N
XLogP4.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 48734949
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 94015798
(2S)-2-benzylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 676358
(2S)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)propanamide
CID 92675979
2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330
4-[(carbamoylamino)methyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 49083686
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-(4-methylphenyl)propanamide
CID 99953800
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-pyridin-3-ylpropanamide
CID 48735080
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 72936219
2-benzylsulfanyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43908476
3-(3,4-dichlorophenyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 100595725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide (CID 92678022) is (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide is Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)SCc1ccccc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is UPCWRJJRFFMTDU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-16(26-15-18-8-4-3-5-9-18)21(25)23-14-19-10-6-7-11-20(19)24-13-12-22-17(24)2/h3-13,16H,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide?
(2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 365.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 92678022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).