N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate

C22H24N3O3S- — CID 22235913

IUPACN-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate
SMILESCC(C)CC(Sc1ccc(-c2ccc(CNC(=O)[O-])cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C22H25N3O3S/c1-15(2)13-20(21(26)24-12-11-23)29-19-9-7-18(8-10-19)17-5-3-16(4-6-17)14-25-22(27)28/h3-10,15,20,25H,12-14H2,1-2H3,(H,24,26)(H,27,28)/p-1
InChIKeyQBYVVEFCRRLQDD-UHFFFAOYSA-M
MW410.52 g/mol
LogP2.93
Rot. Bonds9

About N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate

N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate (PubChem CID 22235913) has the molecular formula C22H24N3O3S- and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound NameN-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate
PubChem CID22235913
Molecular FormulaC22H24N3O3S-
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC NameN-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate
SMILESCC(C)CC(Sc1ccc(-c2ccc(CNC(=O)[O-])cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C22H25N3O3S/c1-15(2)13-20(21(26)24-12-11-23)29-19-9-7-18(8-10-19)17-5-3-16(4-6-17)14-25-22(27)28/h3-10,15,20,25H,12-14H2,1-2H3,(H,24,26)(H,27,28)/p-1
InChIKeyQBYVVEFCRRLQDD-UHFFFAOYSA-M
XLogP2.93
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22236122
2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235941
N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
CID 87961169
N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 96663358
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 10095299
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 87951733
N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide
CID 10270331
2-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235744
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649
4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
CID 138533167

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate?
The IUPAC name of N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate (CID 22235913) is N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate.
What is the SMILES notation for N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate?
The canonical SMILES for N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate is CC(C)CC(Sc1ccc(-c2ccc(CNC(=O)[O-])cc2)cc1)C(=O)NCC#N.
What is the InChIKey of N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate?
The InChIKey is QBYVVEFCRRLQDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)13-20(21(26)24-12-11-23)29-19-9-7-18(8-10-19)17-5-3-16(4-6-17)14-25-22(27)28/h3-10,15,20,25H,12-14H2,1-2H3,(H,24,26)(H,27,28)/p-1.
What are the key properties of N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate?
N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate has a molecular weight of 410.52 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22235913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).