5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione

C18H22N6O2S2 — CID 14903389

IUPAC5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc2ncnc(N3CCC(CNc4n[nH]c(=S)s4)CC3)c2cc1OC
InChIInChI=1S/C18H22N6O2S2/c1-25-14-7-12-13(8-15(14)26-2)20-10-21-16(12)24-5-3-11(4-6-24)9-19-17-22-23-18(27)28-17/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,22)(H,23,27)
InChIKeyZYBKAVCMPVBRMM-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.49
Rot. Bonds6

About 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione

5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 14903389) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID14903389
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC Name5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc2ncnc(N3CCC(CNc4n[nH]c(=S)s4)CC3)c2cc1OC
InChIInChI=1S/C18H22N6O2S2/c1-25-14-7-12-13(8-15(14)26-2)20-10-21-16(12)24-5-3-11(4-6-24)9-19-17-22-23-18(27)28-17/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,22)(H,23,27)
InChIKeyZYBKAVCMPVBRMM-UHFFFAOYSA-N
XLogP3.49
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione with MolForge

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Related Compounds

1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]imidazolidine-2-thione
CID 14738824
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
6,7-dimethoxy-4-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]quinazoline
CID 154575992
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876
N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine
CID 142539742
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione (CID 14903389) is 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione is COc1cc2ncnc(N3CCC(CNc4n[nH]c(=S)s4)CC3)c2cc1OC.
What is the InChIKey of 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZYBKAVCMPVBRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-25-14-7-12-13(8-15(14)26-2)20-10-21-16(12)24-5-3-11(4-6-24)9-19-17-22-23-18(27)28-17/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,22)(H,23,27).
What are the key properties of 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 418.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 14903389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).