3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

C19H21N5O4S2 — CID 95852150

IUPAC3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCS(=O)(=O)c1snnc1C1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C19H21N5O4S2/c1-30(27,28)19-17(21-22-29-19)13-6-9-23(10-7-13)16(25)8-11-24-12-20-15-5-3-2-4-14(15)18(24)26/h2-5,12-13H,6-11H2,1H3
InChIKeyNTSXGJAMCQUSOH-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.45
Rot. Bonds5

About 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 95852150) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID95852150
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Name3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCS(=O)(=O)c1snnc1C1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C19H21N5O4S2/c1-30(27,28)19-17(21-22-29-19)13-6-9-23(10-7-13)16(25)8-11-24-12-20-15-5-3-2-4-14(15)18(24)26/h2-5,12-13H,6-11H2,1H3
InChIKeyNTSXGJAMCQUSOH-UHFFFAOYSA-N
XLogP1.45
TPSA115.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
3-[3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 56749254
3-[3-[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 121152128
3-[3-oxo-3-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]quinazolin-4-one
CID 47092221
3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 90590574
3-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 119623819
3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
CID 129373882
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
3-[3-oxo-3-(4-pyridazin-3-yloxypiperidin-1-yl)propyl]quinazolin-4-one
CID 71799340

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 95852150) is 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is CS(=O)(=O)c1snnc1C1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is NTSXGJAMCQUSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-30(27,28)19-17(21-22-29-19)13-6-9-23(10-7-13)16(25)8-11-24-12-20-15-5-3-2-4-14(15)18(24)26/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 447.54 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 95852150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).