N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O3S — CID 46608946

IUPACN-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-4-7-18(8-5-16)28-22(27-10-12-31-13-11-27)25-26-23(28)32-15-21(29)24-19-14-17(2)6-9-20(19)30-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)
InChIKeyBDWSYRBWEMZRDB-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.46
Rot. Bonds7

About N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46608946) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46608946
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-4-7-18(8-5-16)28-22(27-10-12-31-13-11-27)25-26-23(28)32-15-21(29)24-19-14-17(2)6-9-20(19)30-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)
InChIKeyBDWSYRBWEMZRDB-UHFFFAOYSA-N
XLogP3.46
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280021
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618869
N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36700176
N-(5-chloro-2-methoxyphenyl)-3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24589690
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280258
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753272
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16585998
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2229588
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46608946) is N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(C)cc1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BDWSYRBWEMZRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-4-7-18(8-5-16)28-22(27-10-12-31-13-11-27)25-26-23(28)32-15-21(29)24-19-14-17(2)6-9-20(19)30-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,29).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46608946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).