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

C16H22N4OS — CID 118745757

IUPACN-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESCC(C)NC(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C16H22N4OS/c1-12(2)18-16(21)14-8-19(7-13-4-6-22-11-13)10-15-3-5-17-20(15)9-14/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,21)
InChIKeyVPBHZQRHHCYFDN-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.10
Rot. Bonds4

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

N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (PubChem CID 118745757) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
PubChem CID118745757
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESCC(C)NC(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C16H22N4OS/c1-12(2)18-16(21)14-8-19(7-13-4-6-22-11-13)10-15-3-5-17-20(15)9-14/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,21)
InChIKeyVPBHZQRHHCYFDN-UHFFFAOYSA-N
XLogP2.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The IUPAC name of N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (CID 118745757) is N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is CC(C)NC(=O)C1CN(Cc2ccsc2)Cc2ccnn2C1.
What is the InChIKey of N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The InChIKey is VPBHZQRHHCYFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12(2)18-16(21)14-8-19(7-13-4-6-22-11-13)10-15-3-5-17-20(15)9-14/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,21).
What are the key properties of N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 118745757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).