6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide

C16H17N5O2S2 — CID 30550914

IUPAC6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1nncs1
InChIInChI=1S/C16H17N5O2S2/c22-13(19-15-20-17-10-25-15)8-2-1-5-9-21-14(23)11-6-3-4-7-12(11)18-16(21)24/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,24)(H,19,20,22)
InChIKeyZJQMGOCESZLHPP-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.11
Rot. Bonds7

About 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide (PubChem CID 30550914) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
PubChem CID30550914
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1nncs1
InChIInChI=1S/C16H17N5O2S2/c22-13(19-15-20-17-10-25-15)8-2-1-5-9-21-14(23)11-6-3-4-7-12(11)18-16(21)24/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,24)(H,19,20,22)
InChIKeyZJQMGOCESZLHPP-UHFFFAOYSA-N
XLogP3.11
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
2-hydroxy-N'-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]benzohydrazide
CID 46652877
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 55646900
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
CID 55589451
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
The IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide (CID 30550914) is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
The canonical SMILES for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1nncs1.
What is the InChIKey of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
The InChIKey is ZJQMGOCESZLHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c22-13(19-15-20-17-10-25-15)8-2-1-5-9-21-14(23)11-6-3-4-7-12(11)18-16(21)24/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,24)(H,19,20,22).
What are the key properties of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide?
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide has a molecular weight of 375.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide is sourced from PubChem (CID 30550914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).