2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

C23H22ClN5O3S — CID 18773662

IUPAC2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C23H22ClN5O3S/c1-28-22(20-12-15-4-2-3-5-19(15)32-20)26-27-23(28)33-14-21(30)25-16-6-7-18(17(24)13-16)29-8-10-31-11-9-29/h2-7,12-13H,8-11,14H2,1H3,(H,25,30)
InChIKeyGCBOJZOGWNOJPS-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.45
Rot. Bonds6

About 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (PubChem CID 18773662) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
PubChem CID18773662
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C23H22ClN5O3S/c1-28-22(20-12-15-4-2-3-5-19(15)32-20)26-27-23(28)33-14-21(30)25-16-6-7-18(17(24)13-16)29-8-10-31-11-9-29/h2-7,12-13H,8-11,14H2,1H3,(H,25,30)
InChIKeyGCBOJZOGWNOJPS-UHFFFAOYSA-N
XLogP4.45
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 4015517
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1295863
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2226207
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 18773647
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 18773646
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753248
N-(3,4-dichlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088767
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1092840
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3164822
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126347349
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838182
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 3996334

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (CID 18773662) is 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is GCBOJZOGWNOJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-28-22(20-12-15-4-2-3-5-19(15)32-20)26-27-23(28)33-14-21(30)25-16-6-7-18(17(24)13-16)29-8-10-31-11-9-29/h2-7,12-13H,8-11,14H2,1H3,(H,25,30).
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 483.98 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 18773662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).