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1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one

C25H31N5O3S — CID 53064350

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N5O3S/c31-25(28-15-10-21(11-16-28)18-20-6-2-1-3-7-20)12-17-30-24-9-8-22(19-23(24)26-27-30)34(32,33)29-13-4-5-14-29/h1-3,6-9,19,21H,4-5,10-18H2
InChIKeyCCCNBXDAFNVDRO-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.09
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one

1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one (PubChem CID 53064350) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one
PubChem CID53064350
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N5O3S/c31-25(28-15-10-21(11-16-28)18-20-6-2-1-3-7-20)12-17-30-24-9-8-22(19-23(24)26-27-30)34(32,33)29-13-4-5-14-29/h1-3,6-9,19,21H,4-5,10-18H2
InChIKeyCCCNBXDAFNVDRO-UHFFFAOYSA-N
XLogP3.09
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one (CID 53064350) is 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one is O=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one?
The InChIKey is CCCNBXDAFNVDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c31-25(28-15-10-21(11-16-28)18-20-6-2-1-3-7-20)12-17-30-24-9-8-22(19-23(24)26-27-30)34(32,33)29-13-4-5-14-29/h1-3,6-9,19,21H,4-5,10-18H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one?
1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one has a molecular weight of 481.62 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one is sourced from PubChem (CID 53064350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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