2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine

C23H26ClN3OS — CID 11201181

IUPAC2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine
SMILESCOc1ccccc1-c1cnc(SCCN(C)CC2CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3OS/c1-26(16-17-7-8-17)13-14-29-23-25-15-21(20-5-3-4-6-22(20)28-2)27(23)19-11-9-18(24)10-12-19/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3
InChIKeyNFGYAPIXLSRFKB-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.64
Rot. Bonds9

About 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine

2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine (PubChem CID 11201181) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine
PubChem CID11201181
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine
SMILESCOc1ccccc1-c1cnc(SCCN(C)CC2CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3OS/c1-26(16-17-7-8-17)13-14-29-23-25-15-21(20-5-3-4-6-22(20)28-2)27(23)19-11-9-18(24)10-12-19/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3
InChIKeyNFGYAPIXLSRFKB-UHFFFAOYSA-N
XLogP5.64
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine (CID 11201181) is 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine is COc1ccccc1-c1cnc(SCCN(C)CC2CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
The InChIKey is NFGYAPIXLSRFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-26(16-17-7-8-17)13-14-29-23-25-15-21(20-5-3-4-6-22(20)28-2)27(23)19-11-9-18(24)10-12-19/h3-6,9-12,15,17H,7-8,13-14,16H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine has a molecular weight of 428.00 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-(2-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine is sourced from PubChem (CID 11201181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).