N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C14H16ClN3O3S — CID 1080254

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nccn2C)c(OC)cc1Cl
InChIInChI=1S/C14H16ClN3O3S/c1-18-5-4-16-14(18)22-8-13(19)17-10-7-11(20-2)9(15)6-12(10)21-3/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyCAHBGMUKELYQMI-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.82
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 1080254) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID1080254
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nccn2C)c(OC)cc1Cl
InChIInChI=1S/C14H16ClN3O3S/c1-18-5-4-16-14(18)22-8-13(19)17-10-7-11(20-2)9(15)6-12(10)21-3/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyCAHBGMUKELYQMI-UHFFFAOYSA-N
XLogP2.82
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 1080254) is N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is COc1cc(NC(=O)CSc2nccn2C)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is CAHBGMUKELYQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-18-5-4-16-14(18)22-8-13(19)17-10-7-11(20-2)9(15)6-12(10)21-3/h4-7H,8H2,1-3H3,(H,17,19).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 341.82 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 1080254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).