2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone

C18H21N3OS — CID 1435085

IUPAC2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc(C2CC2)nc2ccccc12)N1CCCCC1
InChIInChI=1S/C18H21N3OS/c22-16(21-10-4-1-5-11-21)12-23-18-14-6-2-3-7-15(14)19-17(20-18)13-8-9-13/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyMZEVRKUVZIKQRY-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.61
Rot. Bonds4

About 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone

2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 1435085) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID1435085
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc(C2CC2)nc2ccccc12)N1CCCCC1
InChIInChI=1S/C18H21N3OS/c22-16(21-10-4-1-5-11-21)12-23-18-14-6-2-3-7-15(14)19-17(20-18)13-8-9-13/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyMZEVRKUVZIKQRY-UHFFFAOYSA-N
XLogP3.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone (CID 1435085) is 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCCCC1.
What is the InChIKey of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is MZEVRKUVZIKQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-16(21-10-4-1-5-11-21)12-23-18-14-6-2-3-7-15(14)19-17(20-18)13-8-9-13/h2-3,6-7,13H,1,4-5,8-12H2.
What are the key properties of 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 327.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 1435085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).