2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide

C28H31N3OS — CID 22236122

IUPAC2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Sc1ccc(-c2ccc(CNCc3ccccc3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C28H31N3OS/c1-21(2)18-27(28(32)31-17-16-29)33-26-14-12-25(13-15-26)24-10-8-23(9-11-24)20-30-19-22-6-4-3-5-7-22/h3-15,21,27,30H,17-20H2,1-2H3,(H,31,32)
InChIKeyTXRSRHWGAAQBCS-UHFFFAOYSA-N
MW457.64 g/mol
LogP5.79
Rot. Bonds11

About 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide

2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 22236122) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
PubChem CID22236122
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC Name2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Sc1ccc(-c2ccc(CNCc3ccccc3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C28H31N3OS/c1-21(2)18-27(28(32)31-17-16-29)33-26-14-12-25(13-15-26)24-10-8-23(9-11-24)20-30-19-22-6-4-3-5-7-22/h3-15,21,27,30H,17-20H2,1-2H3,(H,31,32)
InChIKeyTXRSRHWGAAQBCS-UHFFFAOYSA-N
XLogP5.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate
CID 22235913
2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235941
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
CID 59040852
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
CID 87961169
N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide
CID 10270331
(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
CID 59040872
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235744
N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 96663358
N-[4-(cyanomethylamino)-4-oxo-3-phenylsulfanylbutyl]benzamide
CID 57024632
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide (CID 22236122) is 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(Sc1ccc(-c2ccc(CNCc3ccccc3)cc2)cc1)C(=O)NCC#N.
What is the InChIKey of 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is TXRSRHWGAAQBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-21(2)18-27(28(32)31-17-16-29)33-26-14-12-25(13-15-26)24-10-8-23(9-11-24)20-30-19-22-6-4-3-5-7-22/h3-15,21,27,30H,17-20H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 457.64 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 22236122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).