N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22ClN5O4S — CID 2226189

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClN5O4S/c23-15-1-4-17(5-2-15)28-20(12-27-7-9-30-10-8-27)25-26-22(28)33-13-21(29)24-16-3-6-18-19(11-16)32-14-31-18/h1-6,11H,7-10,12-14H2,(H,24,29)
InChIKeyLPKUOEJHABWPTN-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.21
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2226189) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2226189
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClN5O4S/c23-15-1-4-17(5-2-15)28-20(12-27-7-9-30-10-8-27)25-26-22(28)33-13-21(29)24-16-3-6-18-19(11-16)32-14-31-18/h1-6,11H,7-10,12-14H2,(H,24,29)
InChIKeyLPKUOEJHABWPTN-UHFFFAOYSA-N
XLogP3.21
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2226189) is N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LPKUOEJHABWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c23-15-1-4-17(5-2-15)28-20(12-27-7-9-30-10-8-27)25-26-22(28)33-13-21(29)24-16-3-6-18-19(11-16)32-14-31-18/h1-6,11H,7-10,12-14H2,(H,24,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.97 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2226189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).