N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C18H18N4O3S — CID 135114669

IUPACN-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(Cc1cc2ccccc2s1)C(=O)c1cc2n(n1)CC(O)CNC2=O
InChIInChI=1S/C18H18N4O3S/c1-21(10-13-6-11-4-2-3-5-16(11)26-13)18(25)14-7-15-17(24)19-8-12(23)9-22(15)20-14/h2-7,12,23H,8-10H2,1H3,(H,19,24)
InChIKeyOOROAMNOMVHYBR-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.47
Rot. Bonds3

About N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 135114669) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID135114669
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(Cc1cc2ccccc2s1)C(=O)c1cc2n(n1)CC(O)CNC2=O
InChIInChI=1S/C18H18N4O3S/c1-21(10-13-6-11-4-2-3-5-16(11)26-13)18(25)14-7-15-17(24)19-8-12(23)9-22(15)20-14/h2-7,12,23H,8-10H2,1H3,(H,19,24)
InChIKeyOOROAMNOMVHYBR-UHFFFAOYSA-N
XLogP1.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-7-hydroxy-4-oxo-N-(3-phenylpropyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 91838187
(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126444870
(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126454031
(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124842287
7-hydroxy-4-oxo-N-[(2-propoxyphenyl)methyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 135097153
N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
CID 26401768
(7R)-7-hydroxy-N-[(5-methyl-1H-imidazol-2-yl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126454357
(7S)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124756534
(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 26275693
N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 135115943
(3R)-N-(1-benzothiophen-2-ylmethyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 125129924
N-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 47112744

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 135114669) is N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(Cc1cc2ccccc2s1)C(=O)c1cc2n(n1)CC(O)CNC2=O.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is OOROAMNOMVHYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-21(10-13-6-11-4-2-3-5-16(11)26-13)18(25)14-7-15-17(24)19-8-12(23)9-22(15)20-14/h2-7,12,23H,8-10H2,1H3,(H,19,24).
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 135114669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).