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

C22H28N4O2 — CID 97282886

IUPAC(3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide
SMILESCn1c(CCCNC(=O)[C@H]2CCCN(Cc3ccco3)C2)nc2ccccc21
InChIInChI=1S/C22H28N4O2/c1-25-20-10-3-2-9-19(20)24-21(25)11-4-12-23-22(27)17-7-5-13-26(15-17)16-18-8-6-14-28-18/h2-3,6,8-10,14,17H,4-5,7,11-13,15-16H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyZRDPCNLUQLQHLN-KRWDZBQOSA-N
MW380.49 g/mol
LogP3.13
Rot. Bonds7

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

(3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide (PubChem CID 97282886) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide
PubChem CID97282886
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide
SMILESCn1c(CCCNC(=O)[C@H]2CCCN(Cc3ccco3)C2)nc2ccccc21
InChIInChI=1S/C22H28N4O2/c1-25-20-10-3-2-9-19(20)24-21(25)11-4-12-23-22(27)17-7-5-13-26(15-17)16-18-8-6-14-28-18/h2-3,6,8-10,14,17H,4-5,7,11-13,15-16H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyZRDPCNLUQLQHLN-KRWDZBQOSA-N
XLogP3.13
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2-amino-2-oxoethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide
CID 97148275
(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97204734
N-[3-(1-methylbenzimidazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
CID 72904958
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 124915385
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 72918182
(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97269175
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 119889963
1-(furan-2-ylmethyl)-N-[2-(methylsulfamoyl)ethyl]piperidine-3-carboxamide
CID 46991870
(3R)-N-cyclohexyl-1-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124803554
(3S)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97282796
(3S)-1-(furan-2-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 97186745

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide (CID 97282886) is (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide is Cn1c(CCCNC(=O)[C@H]2CCCN(Cc3ccco3)C2)nc2ccccc21.
What is the InChIKey of (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide?
The InChIKey is ZRDPCNLUQLQHLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-25-20-10-3-2-9-19(20)24-21(25)11-4-12-23-22(27)17-7-5-13-26(15-17)16-18-8-6-14-28-18/h2-3,6,8-10,14,17H,4-5,7,11-13,15-16H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide?
(3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(furan-2-ylmethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 97282886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).