1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide

C14H16BrN3O3S — CID 166281066

IUPAC1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide
SMILESCS(=O)(CCO)=NC(=O)C1CN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C14H16BrN3O3S/c1-22(21,5-4-19)17-14(20)11-8-18(9-11)13-3-2-12(15)6-10(13)7-16/h2-3,6,11,19H,4-5,8-9H2,1H3
InChIKeyVFWZRUBCMLOQDS-UHFFFAOYSA-N
MW386.27 g/mol
LogP1.37
Rot. Bonds4

About 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide

1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide (PubChem CID 166281066) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide
PubChem CID166281066
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide
SMILESCS(=O)(CCO)=NC(=O)C1CN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C14H16BrN3O3S/c1-22(21,5-4-19)17-14(20)11-8-18(9-11)13-3-2-12(15)6-10(13)7-16/h2-3,6,11,19H,4-5,8-9H2,1H3
InChIKeyVFWZRUBCMLOQDS-UHFFFAOYSA-N
XLogP1.37
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
CID 103721853
5-bromo-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 97350200
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598412
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
CID 133451292
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 114002446

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide (CID 166281066) is 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide is CS(=O)(CCO)=NC(=O)C1CN(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide?
The InChIKey is VFWZRUBCMLOQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-22(21,5-4-19)17-14(20)11-8-18(9-11)13-3-2-12(15)6-10(13)7-16/h2-3,6,11,19H,4-5,8-9H2,1H3.
What are the key properties of 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide?
1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide has a molecular weight of 386.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide is sourced from PubChem (CID 166281066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).