(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

C20H25N5O2 — CID 97204734

IUPAC(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCCCn1nnc2ccccc21)[C@H]1CCCN(Cc2ccco2)C1
InChIInChI=1S/C20H25N5O2/c26-20(16-6-3-11-24(14-16)15-17-7-4-13-27-17)21-10-5-12-25-19-9-2-1-8-18(19)22-23-25/h1-2,4,7-9,13,16H,3,5-6,10-12,14-15H2,(H,21,26)/t16-/m0/s1
InChIKeyVFKKSITWSMAESN-INIZCTEOSA-N
MW367.45 g/mol
LogP2.44
Rot. Bonds7

About (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 97204734) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
PubChem CID97204734
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCCCn1nnc2ccccc21)[C@H]1CCCN(Cc2ccco2)C1
InChIInChI=1S/C20H25N5O2/c26-20(16-6-3-11-24(14-16)15-17-7-4-13-27-17)21-10-5-12-25-19-9-2-1-8-18(19)22-23-25/h1-2,4,7-9,13,16H,3,5-6,10-12,14-15H2,(H,21,26)/t16-/m0/s1
InChIKeyVFKKSITWSMAESN-INIZCTEOSA-N
XLogP2.44
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide
CID 97282886
(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97269175
1-(furan-2-ylmethyl)-N-[2-(methylsulfamoyl)ethyl]piperidine-3-carboxamide
CID 46991870
(3S)-1-(furan-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 97192941
(3S)-1-(furan-2-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 97186745
N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72865183
1-benzyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 43921227
(3R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97284250
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 72918182
(3S)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97282796
(3R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97210781
(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 94366754

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide (CID 97204734) is (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide is O=C(NCCCn1nnc2ccccc21)[C@H]1CCCN(Cc2ccco2)C1.
What is the InChIKey of (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is VFKKSITWSMAESN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O2/c26-20(16-6-3-11-24(14-16)15-17-7-4-13-27-17)21-10-5-12-25-19-9-2-1-8-18(19)22-23-25/h1-2,4,7-9,13,16H,3,5-6,10-12,14-15H2,(H,21,26)/t16-/m0/s1.
What are the key properties of (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide?
(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 97204734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).