ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C24H35N5O4S — CID 55486461

IUPACethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(N3CC(C)CC(C)C3)n2Cc2ccco2)CC1
InChIInChI=1S/C24H35N5O4S/c1-4-32-22(31)19-7-9-27(10-8-19)21(30)16-34-24-26-25-23(28-13-17(2)12-18(3)14-28)29(24)15-20-6-5-11-33-20/h5-6,11,17-19H,4,7-10,12-16H2,1-3H3
InChIKeyHWTCVWNVRFSHMC-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.30
Rot. Bonds8

About ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 55486461) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID55486461
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Nameethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(N3CC(C)CC(C)C3)n2Cc2ccco2)CC1
InChIInChI=1S/C24H35N5O4S/c1-4-32-22(31)19-7-9-27(10-8-19)21(30)16-34-24-26-25-23(28-13-17(2)12-18(3)14-28)29(24)15-20-6-5-11-33-20/h5-6,11,17-19H,4,7-10,12-16H2,1-3H3
InChIKeyHWTCVWNVRFSHMC-UHFFFAOYSA-N
XLogP3.30
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 25467274
(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562857
(3S,5S)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562858
3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide
CID 100753610
N-(2,6-dichlorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55485633
1-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 78793905
N-benzyl-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688455
ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17489291
2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 46518966
(2R)-2-[[4-(furan-2-ylmethyl)-5-[(3R)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98484953
(2S)-2-[[4-(furan-2-ylmethyl)-5-[(3S)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42436460

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 55486461) is ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nnc(N3CC(C)CC(C)C3)n2Cc2ccco2)CC1.
What is the InChIKey of ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is HWTCVWNVRFSHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4S/c1-4-32-22(31)19-7-9-27(10-8-19)21(30)16-34-24-26-25-23(28-13-17(2)12-18(3)14-28)29(24)15-20-6-5-11-33-20/h5-6,11,17-19H,4,7-10,12-16H2,1-3H3.
What are the key properties of ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55486461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).