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

C17H18N4O2S — CID 53165229

IUPACN-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NCc1ccco1)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C17H18N4O2S/c22-17(18-11-14-4-1-8-23-14)20-6-3-7-21-13(12-20)10-15(19-21)16-5-2-9-24-16/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,18,22)
InChIKeyQQIWTXGYZIJDDQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.32
Rot. Bonds3

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

N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 53165229) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID53165229
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NCc1ccco1)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C17H18N4O2S/c22-17(18-11-14-4-1-8-23-14)20-6-3-7-21-13(12-20)10-15(19-21)16-5-2-9-24-16/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,18,22)
InChIKeyQQIWTXGYZIJDDQ-UHFFFAOYSA-N
XLogP3.32
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 53165229) is N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is O=C(NCc1ccco1)N1CCCn2nc(-c3cccs3)cc2C1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is QQIWTXGYZIJDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-17(18-11-14-4-1-8-23-14)20-6-3-7-21-13(12-20)10-15(19-21)16-5-2-9-24-16/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,18,22).
What are the key properties of N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 53165229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).