2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C21H26N4O3S — CID 53165399

IUPAC2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C1NCCCn2nc(C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cc21
InChIInChI=1S/C21H26N4O3S/c26-21-20-14-19(23-25(20)10-2-9-22-21)16-7-11-24(12-8-16)29(27,28)18-6-5-15-3-1-4-17(15)13-18/h5-6,13-14,16H,1-4,7-12H2,(H,22,26)
InChIKeyKYCINHWEHIGBDU-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.07
Rot. Bonds3

About 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165399) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165399
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C1NCCCn2nc(C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cc21
InChIInChI=1S/C21H26N4O3S/c26-21-20-14-19(23-25(20)10-2-9-22-21)16-7-11-24(12-8-16)29(27,28)18-6-5-15-3-1-4-17(15)13-18/h5-6,13-14,16H,1-4,7-12H2,(H,22,26)
InChIKeyKYCINHWEHIGBDU-UHFFFAOYSA-N
XLogP2.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165399) is 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is O=C1NCCCn2nc(C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cc21.
What is the InChIKey of 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is KYCINHWEHIGBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-21-20-14-19(23-25(20)10-2-9-22-21)16-7-11-24(12-8-16)29(27,28)18-6-5-15-3-1-4-17(15)13-18/h5-6,13-14,16H,1-4,7-12H2,(H,22,26).
What are the key properties of 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 414.53 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).