N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide

C16H26N4O3S — CID 70732727

IUPACN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide
SMILESCS(=O)(=O)N1CCCn2nc(CNC(=O)C3CCCCC3)cc2C1
InChIInChI=1S/C16H26N4O3S/c1-24(22,23)19-8-5-9-20-15(12-19)10-14(18-20)11-17-16(21)13-6-3-2-4-7-13/h10,13H,2-9,11-12H2,1H3,(H,17,21)
InChIKeyKWVJFAGLYVPHFL-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.24
Rot. Bonds4

About N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide

N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide (PubChem CID 70732727) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide
PubChem CID70732727
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide
SMILESCS(=O)(=O)N1CCCn2nc(CNC(=O)C3CCCCC3)cc2C1
InChIInChI=1S/C16H26N4O3S/c1-24(22,23)19-8-5-9-20-15(12-19)10-14(18-20)11-17-16(21)13-6-3-2-4-7-13/h10,13H,2-9,11-12H2,1H3,(H,17,21)
InChIKeyKWVJFAGLYVPHFL-UHFFFAOYSA-N
XLogP1.24
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide?
The IUPAC name of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide (CID 70732727) is N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide is CS(=O)(=O)N1CCCn2nc(CNC(=O)C3CCCCC3)cc2C1.
What is the InChIKey of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide?
The InChIKey is KWVJFAGLYVPHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-24(22,23)19-8-5-9-20-15(12-19)10-14(18-20)11-17-16(21)13-6-3-2-4-7-13/h10,13H,2-9,11-12H2,1H3,(H,17,21).
What are the key properties of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide?
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide has a molecular weight of 354.48 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 70732727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).