(2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride

C18H24ClN5O3S — CID 120931510

IUPAC(2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride
SMILESCSc1ccc(NC(=O)Cn2cc(NC(=O)[C@H]3NCCO[C@@H]3C)cn2)cc1.Cl
InChIInChI=1S/C18H23N5O3S.ClH/c1-12-17(19-7-8-26-12)18(25)22-14-9-20-23(10-14)11-16(24)21-13-3-5-15(27-2)6-4-13;/h3-6,9-10,12,17,19H,7-8,11H2,1-2H3,(H,21,24)(H,22,25);1H/t12-,17+;/m1./s1
InChIKeyPWFZRVRVPDLTBQ-KELGLJHESA-N
MW425.94 g/mol
LogP1.98
Rot. Bonds6

About (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride

(2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride (PubChem CID 120931510) has the molecular formula C18H24ClN5O3S and a molecular weight of 425.94 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride
PubChem CID120931510
Molecular FormulaC18H24ClN5O3S
Molecular Weight425.94 g/mol
Exact Mass425.13
IUPAC Name(2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride
SMILESCSc1ccc(NC(=O)Cn2cc(NC(=O)[C@H]3NCCO[C@@H]3C)cn2)cc1.Cl
InChIInChI=1S/C18H23N5O3S.ClH/c1-12-17(19-7-8-26-12)18(25)22-14-9-20-23(10-14)11-16(24)21-13-3-5-15(27-2)6-4-13;/h3-6,9-10,12,17,19H,7-8,11H2,1-2H3,(H,21,24)(H,22,25);1H/t12-,17+;/m1./s1
InChIKeyPWFZRVRVPDLTBQ-KELGLJHESA-N
XLogP1.98
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride (CID 120931510) is (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride is CSc1ccc(NC(=O)Cn2cc(NC(=O)[C@H]3NCCO[C@@H]3C)cn2)cc1.Cl.
What is the InChIKey of (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride?
The InChIKey is PWFZRVRVPDLTBQ-KELGLJHESA-N. The full InChI is InChI=1S/C18H23N5O3S.ClH/c1-12-17(19-7-8-26-12)18(25)22-14-9-20-23(10-14)11-16(24)21-13-3-5-15(27-2)6-4-13;/h3-6,9-10,12,17,19H,7-8,11H2,1-2H3,(H,21,24)(H,22,25);1H/t12-,17+;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride?
(2R,3S)-2-methyl-N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 1.98, 6 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-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]morpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120931510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).