2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide

C25H38N8O — CID 91399794

IUPAC2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide
SMILESCC(C(N)=O)N1CCC(c2nnnn2Cc2ccccc2)(N2CCCN(C3CCC3)CC2)CC1
InChIInChI=1S/C25H38N8O/c1-20(23(26)34)30-15-11-25(12-16-30,32-14-6-13-31(17-18-32)22-9-5-10-22)24-27-28-29-33(24)19-21-7-3-2-4-8-21/h2-4,7-8,20,22H,5-6,9-19H2,1H3,(H2,26,34)
InChIKeyCGIGQXJTJBUDLE-UHFFFAOYSA-N
MW466.63 g/mol
LogP1.45
Rot. Bonds7

About 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide

2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide (PubChem CID 91399794) has the molecular formula C25H38N8O and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide
PubChem CID91399794
Molecular FormulaC25H38N8O
Molecular Weight466.63 g/mol
Exact Mass466.32
IUPAC Name2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide
SMILESCC(C(N)=O)N1CCC(c2nnnn2Cc2ccccc2)(N2CCCN(C3CCC3)CC2)CC1
InChIInChI=1S/C25H38N8O/c1-20(23(26)34)30-15-11-25(12-16-30,32-14-6-13-31(17-18-32)22-9-5-10-22)24-27-28-29-33(24)19-21-7-3-2-4-8-21/h2-4,7-8,20,22H,5-6,9-19H2,1H3,(H2,26,34)
InChIKeyCGIGQXJTJBUDLE-UHFFFAOYSA-N
XLogP1.45
TPSA96.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide?
The IUPAC name of 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide (CID 91399794) is 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide?
The canonical SMILES for 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide is CC(C(N)=O)N1CCC(c2nnnn2Cc2ccccc2)(N2CCCN(C3CCC3)CC2)CC1.
What is the InChIKey of 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide?
The InChIKey is CGIGQXJTJBUDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O/c1-20(23(26)34)30-15-11-25(12-16-30,32-14-6-13-31(17-18-32)22-9-5-10-22)24-27-28-29-33(24)19-21-7-3-2-4-8-21/h2-4,7-8,20,22H,5-6,9-19H2,1H3,(H2,26,34).
What are the key properties of 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide?
2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide has a molecular weight of 466.63 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzyltetrazol-5-yl)-4-(4-cyclobutyl-1,4-diazepan-1-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 91399794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).