3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one

C17H14N4OS — CID 142837553

IUPAC3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2CN1c1nc(C2=NC=CCC=C2)cs1
InChIInChI=1S/C17H14N4OS/c22-16-19-13-7-4-3-6-12(13)10-21(16)17-20-15(11-23-17)14-8-2-1-5-9-18-14/h2-9,11H,1,10H2,(H,19,22)
InChIKeyXHNQQAILFXPELH-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.96
Rot. Bonds2

About 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one

3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 142837553) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one
PubChem CID142837553
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2CN1c1nc(C2=NC=CCC=C2)cs1
InChIInChI=1S/C17H14N4OS/c22-16-19-13-7-4-3-6-12(13)10-21(16)17-20-15(11-23-17)14-8-2-1-5-9-18-14/h2-9,11H,1,10H2,(H,19,22)
InChIKeyXHNQQAILFXPELH-UHFFFAOYSA-N
XLogP3.96
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one (CID 142837553) is 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccccc2CN1c1nc(C2=NC=CCC=C2)cs1.
What is the InChIKey of 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is XHNQQAILFXPELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c22-16-19-13-7-4-3-6-12(13)10-21(16)17-20-15(11-23-17)14-8-2-1-5-9-18-14/h2-9,11H,1,10H2,(H,19,22).
What are the key properties of 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one?
3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 322.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4H-azepin-7-yl)-1,3-thiazol-2-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 142837553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).