3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C20H29N5O2S — CID 42211612

IUPAC3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cnnc1Sc1ccc(CN2CCC(CCC(=O)N3CCCC3)CC2)o1
InChIInChI=1S/C20H29N5O2S/c1-23-15-21-22-20(23)28-19-7-5-17(27-19)14-24-12-8-16(9-13-24)4-6-18(26)25-10-2-3-11-25/h5,7,15-16H,2-4,6,8-14H2,1H3
InChIKeyQACFOXLNOFJQEC-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.17
Rot. Bonds7

About 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42211612) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42211612
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cnnc1Sc1ccc(CN2CCC(CCC(=O)N3CCCC3)CC2)o1
InChIInChI=1S/C20H29N5O2S/c1-23-15-21-22-20(23)28-19-7-5-17(27-19)14-24-12-8-16(9-13-24)4-6-18(26)25-10-2-3-11-25/h5,7,15-16H,2-4,6,8-14H2,1H3
InChIKeyQACFOXLNOFJQEC-UHFFFAOYSA-N
XLogP3.17
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42211612) is 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is Cn1cnnc1Sc1ccc(CN2CCC(CCC(=O)N3CCCC3)CC2)o1.
What is the InChIKey of 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QACFOXLNOFJQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-23-15-21-22-20(23)28-19-7-5-17(27-19)14-24-12-8-16(9-13-24)4-6-18(26)25-10-2-3-11-25/h5,7,15-16H,2-4,6,8-14H2,1H3.
What are the key properties of 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 403.55 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42211612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).