N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22ClN5O4S — CID 26368309

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C
InChIInChI=1S/C22H22ClN5O4S/c1-13(28-16-6-4-5-7-18(16)32-11-20(28)30)21-25-26-22(27(21)2)33-12-19(29)24-15-10-14(23)8-9-17(15)31-3/h4-10,13H,11-12H2,1-3H3,(H,24,29)/t13-/m1/s1
InChIKeyMGBPQQXDSHYAIC-CYBMUJFWSA-N
MW487.97 g/mol
LogP3.69
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 26368309) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26368309
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C
InChIInChI=1S/C22H22ClN5O4S/c1-13(28-16-6-4-5-7-18(16)32-11-20(28)30)21-25-26-22(27(21)2)33-12-19(29)24-15-10-14(23)8-9-17(15)31-3/h4-10,13H,11-12H2,1-3H3,(H,24,29)/t13-/m1/s1
InChIKeyMGBPQQXDSHYAIC-CYBMUJFWSA-N
XLogP3.69
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92894505
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368288
N-(2-bromophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368318
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368428
N-(4-acetamidophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368270
N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50813319
4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one
CID 26368369
N-(4-cyanophenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368283
N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2942028
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359868
2,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126363968
2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 26368345

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 26368309) is N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MGBPQQXDSHYAIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-13(28-16-6-4-5-7-18(16)32-11-20(28)30)21-25-26-22(27(21)2)33-12-19(29)24-15-10-14(23)8-9-17(15)31-3/h4-10,13H,11-12H2,1-3H3,(H,24,29)/t13-/m1/s1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.97 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26368309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).