N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide

C22H29N5O — CID 650812

IUPACN-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C22H29N5O/c28-21(23-22-12-15-9-16(13-22)11-17(10-15)14-22)26-7-5-18(6-8-26)27-20-4-2-1-3-19(20)24-25-27/h1-4,15-18H,5-14H2,(H,23,28)
InChIKeyASOUNSMTUBPJJO-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.75
Rot. Bonds2

About N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide

N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide (PubChem CID 650812) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide
PubChem CID650812
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC NameN-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C22H29N5O/c28-21(23-22-12-15-9-16(13-22)11-17(10-15)14-22)26-7-5-18(6-8-26)27-20-4-2-1-3-19(20)24-25-27/h1-4,15-18H,5-14H2,(H,23,28)
InChIKeyASOUNSMTUBPJJO-UHFFFAOYSA-N
XLogP3.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide (CID 650812) is N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(n2nnc3ccccc32)CC1.
What is the InChIKey of N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide?
The InChIKey is ASOUNSMTUBPJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c28-21(23-22-12-15-9-16(13-22)11-17(10-15)14-22)26-7-5-18(6-8-26)27-20-4-2-1-3-19(20)24-25-27/h1-4,15-18H,5-14H2,(H,23,28).
What are the key properties of N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide?
N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(benzotriazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 650812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).