(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide

C18H25N5O2 — CID 96563066

IUPAC(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide
SMILESCc1nnc2n1CCC[C@H]2NC(=O)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C18H25N5O2/c1-13-20-21-17-14(7-5-11-22(13)17)19-18(24)23-10-4-2-3-8-15(23)16-9-6-12-25-16/h6,9,12,14-15H,2-5,7-8,10-11H2,1H3,(H,19,24)/t14-,15+/m1/s1
InChIKeyWBFAGSPFXUMOJU-CABCVRRESA-N
MW343.43 g/mol
LogP3.34
Rot. Bonds2

About (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide

(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide (PubChem CID 96563066) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide
PubChem CID96563066
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide
SMILESCc1nnc2n1CCC[C@H]2NC(=O)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C18H25N5O2/c1-13-20-21-17-14(7-5-11-22(13)17)19-18(24)23-10-4-2-3-8-15(23)16-9-6-12-25-16/h6,9,12,14-15H,2-5,7-8,10-11H2,1H3,(H,19,24)/t14-,15+/m1/s1
InChIKeyWBFAGSPFXUMOJU-CABCVRRESA-N
XLogP3.34
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(furan-2-yl)azepane-1-carboxamide
CID 100665143
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
2-(furan-2-yl)-N-(3-oxaspiro[5.5]undecan-9-yl)azepane-1-carboxamide
CID 154793809
2-(furan-2-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide
CID 71868116
N-(2,5-dimethylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20895990
(2S)-N-(3-chloro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51550968
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179
N-(3,4-dimethoxyphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20895993
(2R)-N-(3-fluoro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51551012
N-(4-bromo-3-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20896018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide?
The IUPAC name of (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide (CID 96563066) is (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide.
What is the SMILES notation for (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide?
The canonical SMILES for (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide is Cc1nnc2n1CCC[C@H]2NC(=O)N1CCCCC[C@H]1c1ccco1.
What is the InChIKey of (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide?
The InChIKey is WBFAGSPFXUMOJU-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-20-21-17-14(7-5-11-22(13)17)19-18(24)23-10-4-2-3-8-15(23)16-9-6-12-25-16/h6,9,12,14-15H,2-5,7-8,10-11H2,1H3,(H,19,24)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide?
(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide is sourced from PubChem (CID 96563066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).