(7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C19H24N4O3S — CID 126447682

IUPAC(7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCN(CCSc1ccc(C)cc1)C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O
InChIInChI=1S/C19H24N4O3S/c1-3-22(8-9-27-15-6-4-13(2)5-7-15)19(26)16-10-17-18(25)20-11-14(24)12-23(17)21-16/h4-7,10,14,24H,3,8-9,11-12H2,1-2H3,(H,20,25)/t14-/m0/s1
InChIKeyOWKKNUFEEFZANI-AWEZNQCLSA-N
MW388.49 g/mol
LogP1.55
Rot. Bonds6

About (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

(7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 126447682) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name(7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID126447682
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCN(CCSc1ccc(C)cc1)C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O
InChIInChI=1S/C19H24N4O3S/c1-3-22(8-9-27-15-6-4-13(2)5-7-15)19(26)16-10-17-18(25)20-11-14(24)12-23(17)21-16/h4-7,10,14,24H,3,8-9,11-12H2,1-2H3,(H,20,25)/t14-/m0/s1
InChIKeyOWKKNUFEEFZANI-AWEZNQCLSA-N
XLogP1.55
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 126447682) is (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCN(CCSc1ccc(C)cc1)C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O.
What is the InChIKey of (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is OWKKNUFEEFZANI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-22(8-9-27-15-6-4-13(2)5-7-15)19(26)16-10-17-18(25)20-11-14(24)12-23(17)21-16/h4-7,10,14,24H,3,8-9,11-12H2,1-2H3,(H,20,25)/t14-/m0/s1.
What are the key properties of (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
(7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-ethyl-7-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 126447682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).