N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C19H18N4O3S — CID 53165227

IUPACN-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C19H18N4O3S/c24-19(20-13-4-5-16-17(9-13)26-12-25-16)22-6-2-7-23-14(11-22)10-15(21-23)18-3-1-8-27-18/h1,3-5,8-10H,2,6-7,11-12H2,(H,20,24)
InChIKeyJQWPNUIFCOQKCS-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.78
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 53165227) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID53165227
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C19H18N4O3S/c24-19(20-13-4-5-16-17(9-13)26-12-25-16)22-6-2-7-23-14(11-22)10-15(21-23)18-3-1-8-27-18/h1,3-5,8-10H,2,6-7,11-12H2,(H,20,24)
InChIKeyJQWPNUIFCOQKCS-UHFFFAOYSA-N
XLogP3.78
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate
CID 53165231
[(2R)-oxolan-2-yl]-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 95100629
N-(1,3-benzodioxol-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39427750
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 4777058
N-(1,3-benzodioxol-5-yl)-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285209
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55506834
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
N-(1,3-benzodioxol-5-yl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580597
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97283745

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 53165227) is N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCCn2nc(-c3cccs3)cc2C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is JQWPNUIFCOQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-19(20-13-4-5-16-17(9-13)26-12-25-16)22-6-2-7-23-14(11-22)10-15(21-23)18-3-1-8-27-18/h1,3-5,8-10H,2,6-7,11-12H2,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 53165227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).