2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline

C23H26N6OS — CID 112813038

IUPAC2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline
SMILESCc1nc(CSc2nnc(N3CCC(C)CC3)n2Cc2ccco2)nc2ccccc12
InChIInChI=1S/C23H26N6OS/c1-16-9-11-28(12-10-16)22-26-27-23(29(22)14-18-6-5-13-30-18)31-15-21-24-17(2)19-7-3-4-8-20(19)25-21/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyRWKLNAQDHRLTSI-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.70
Rot. Bonds6

About 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline

2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline (PubChem CID 112813038) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline
PubChem CID112813038
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline
SMILESCc1nc(CSc2nnc(N3CCC(C)CC3)n2Cc2ccco2)nc2ccccc12
InChIInChI=1S/C23H26N6OS/c1-16-9-11-28(12-10-16)22-26-27-23(29(22)14-18-6-5-13-30-18)31-15-21-24-17(2)19-7-3-4-8-20(19)25-21/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyRWKLNAQDHRLTSI-UHFFFAOYSA-N
XLogP4.70
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline with MolForge

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Related Compounds

4-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42161446
3-(furan-2-yl)-5-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 39976963
1-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 38662421
6-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46688491
N'-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 46688700
5-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 42161480
1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55996506
5-[1-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 55563264
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46694060
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78827636
N-cyclopentyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688562
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline (CID 112813038) is 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline is Cc1nc(CSc2nnc(N3CCC(C)CC3)n2Cc2ccco2)nc2ccccc12.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline?
The InChIKey is RWKLNAQDHRLTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-16-9-11-28(12-10-16)22-26-27-23(29(22)14-18-6-5-13-30-18)31-15-21-24-17(2)19-7-3-4-8-20(19)25-21/h3-8,13,16H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline?
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline has a molecular weight of 434.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinazoline is sourced from PubChem (CID 112813038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).