2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C18H26N6O3S — CID 53165405

IUPAC2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1nc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)cn1C
InChIInChI=1S/C18H26N6O3S/c1-13-19-17(12-22(13)3)28(26,27)23-9-5-14(6-10-23)15-11-16-18(25)21(2)7-4-8-24(16)20-15/h11-12,14H,4-10H2,1-3H3
InChIKeySAEHWOUHRNIICA-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.97
Rot. Bonds3

About 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165405) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165405
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1nc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)cn1C
InChIInChI=1S/C18H26N6O3S/c1-13-19-17(12-22(13)3)28(26,27)23-9-5-14(6-10-23)15-11-16-18(25)21(2)7-4-8-24(16)20-15/h11-12,14H,4-10H2,1-3H3
InChIKeySAEHWOUHRNIICA-UHFFFAOYSA-N
XLogP0.97
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165405) is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is Cc1nc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)cn1C.
What is the InChIKey of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is SAEHWOUHRNIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-13-19-17(12-22(13)3)28(26,27)23-9-5-14(6-10-23)15-11-16-18(25)21(2)7-4-8-24(16)20-15/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 406.51 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).