(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide

C17H22N6O3 — CID 120939084

IUPAC(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)[C@H]2NCCO[C@@H]2C)cc1)n1cncn1
InChIInChI=1S/C17H22N6O3/c1-11(23-10-18-9-20-23)16(24)21-13-3-5-14(6-4-13)22-17(25)15-12(2)26-8-7-19-15/h3-6,9-12,15,19H,7-8H2,1-2H3,(H,21,24)(H,22,25)/t11?,12-,15+/m1/s1
InChIKeyJGOLHYXXLKWJPS-ZCADOIRISA-N
MW358.40 g/mol
LogP0.79
Rot. Bonds5

About (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide

(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide (PubChem CID 120939084) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide
PubChem CID120939084
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)[C@H]2NCCO[C@@H]2C)cc1)n1cncn1
InChIInChI=1S/C17H22N6O3/c1-11(23-10-18-9-20-23)16(24)21-13-3-5-14(6-4-13)22-17(25)15-12(2)26-8-7-19-15/h3-6,9-12,15,19H,7-8H2,1-2H3,(H,21,24)(H,22,25)/t11?,12-,15+/m1/s1
InChIKeyJGOLHYXXLKWJPS-ZCADOIRISA-N
XLogP0.79
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
(2R,3S)-N-(4-acetamidophenyl)-2-methylmorpholine-3-carboxamide
CID 120916743
(2R,3S)-2-methyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]morpholine-3-carboxamide
CID 120921411
(2R,3S)-N-(4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917297
(2R,3S)-2-methyl-N-[4-(propan-2-ylcarbamoyl)phenyl]morpholine-3-carboxamide
CID 120926510
(2R,3S)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120939329
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
CID 43064378
(2R,3S)-2-methyl-N-(1-propan-2-ylindazol-6-yl)morpholine-3-carboxamide
CID 120928646
(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide
CID 120798080
(2R,3S)-N-[4-(acetamidomethyl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120931899
(2R,3S)-2-methyl-N-[4-(trifluoromethoxy)phenyl]morpholine-3-carboxamide
CID 120917325
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide?
The IUPAC name of (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide (CID 120939084) is (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide is CC(C(=O)Nc1ccc(NC(=O)[C@H]2NCCO[C@@H]2C)cc1)n1cncn1.
What is the InChIKey of (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide?
The InChIKey is JGOLHYXXLKWJPS-ZCADOIRISA-N. The full InChI is InChI=1S/C17H22N6O3/c1-11(23-10-18-9-20-23)16(24)21-13-3-5-14(6-4-13)22-17(25)15-12(2)26-8-7-19-15/h3-6,9-12,15,19H,7-8H2,1-2H3,(H,21,24)(H,22,25)/t11?,12-,15+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide?
(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide is sourced from PubChem (CID 120939084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).