N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

C25H32N6O3S — CID 53064359

IUPACN-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N6O3S/c32-25(26-21-10-15-29(16-11-21)19-20-6-2-1-3-7-20)12-17-31-24-9-8-22(18-23(24)27-28-31)35(33,34)30-13-4-5-14-30/h1-3,6-9,18,21H,4-5,10-17,19H2,(H,26,32)
InChIKeyIXVCIICBZNEBPQ-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.39
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (PubChem CID 53064359) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
PubChem CID53064359
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N6O3S/c32-25(26-21-10-15-29(16-11-21)19-20-6-2-1-3-7-20)12-17-31-24-9-8-22(18-23(24)27-28-31)35(33,34)30-13-4-5-14-30/h1-3,6-9,18,21H,4-5,10-17,19H2,(H,26,32)
InChIKeyIXVCIICBZNEBPQ-UHFFFAOYSA-N
XLogP2.39
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
1-(4-benzylpiperidin-1-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propan-1-one
CID 53064350
N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064385
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
N-(1-benzylpiperidin-4-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 38548825
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 46320678
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (CID 53064359) is N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is O=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The InChIKey is IXVCIICBZNEBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c32-25(26-21-10-15-29(16-11-21)19-20-6-2-1-3-7-20)12-17-31-24-9-8-22(18-23(24)27-28-31)35(33,34)30-13-4-5-14-30/h1-3,6-9,18,21H,4-5,10-17,19H2,(H,26,32).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide has a molecular weight of 496.64 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is sourced from PubChem (CID 53064359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).