N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H31N5O4S — CID 46826838

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCOCC3)n2CC(C)C)c1
InChIInChI=1S/C21H31N5O4S/c1-14(2)13-26-20(25-8-10-30-11-9-25)23-24-21(26)31-15(3)19(27)22-17-12-16(28-4)6-7-18(17)29-5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,22,27)
InChIKeyMKBYVYNOCJJWKX-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.91
Rot. Bonds9

About N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46826838) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46826838
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCOCC3)n2CC(C)C)c1
InChIInChI=1S/C21H31N5O4S/c1-14(2)13-26-20(25-8-10-30-11-9-25)23-24-21(26)31-15(3)19(27)22-17-12-16(28-4)6-7-18(17)29-5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,22,27)
InChIKeyMKBYVYNOCJJWKX-UHFFFAOYSA-N
XLogP2.91
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8838463
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876
N-(2-methoxy-5-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24601769
(2R)-N-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992237
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 46685265
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55392737
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826083
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84894913
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992292
1-(3,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 60604515
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9378892
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18145208

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46826838) is N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCOCC3)n2CC(C)C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MKBYVYNOCJJWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-14(2)13-26-20(25-8-10-30-11-9-25)23-24-21(26)31-15(3)19(27)22-17-12-16(28-4)6-7-18(17)29-5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,22,27).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 449.58 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46826838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).