[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C22H21F3N4O2S — CID 139473326

IUPAC[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCSNc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C22H21F3N4O2S/c1-32-28-16-4-7-18-19(12-16)26-13-27-20(18)14-8-10-29(11-9-14)21(30)15-2-5-17(6-3-15)31-22(23,24)25/h2-7,12-14,28H,8-11H2,1H3
InChIKeyPWMYOJVAVAWEOB-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.24
Rot. Bonds5

About [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 139473326) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID139473326
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCSNc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C22H21F3N4O2S/c1-32-28-16-4-7-18-19(12-16)26-13-27-20(18)14-8-10-29(11-9-14)21(30)15-2-5-17(6-3-15)31-22(23,24)25/h2-7,12-14,28H,8-11H2,1H3
InChIKeyPWMYOJVAVAWEOB-UHFFFAOYSA-N
XLogP5.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]methanesulfonamide
CID 139466630
[4-(7-methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
N-methyl-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carboxamide
CID 139466585
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
CID 139473331
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbonitrile
CID 139466397
[4-(6-methoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466772
[4-(6-methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 155766429
[4-(7-hydroxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466471
[4-[7-(4-methoxypiperidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473519
[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 139466459
[4-(7-methoxyquinolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473480
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621

Frequently Asked Questions

What is the IUPAC name of [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 139473326) is [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CSNc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1.
What is the InChIKey of [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is PWMYOJVAVAWEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-32-28-16-4-7-18-19(12-16)26-13-27-20(18)14-8-10-29(11-9-14)21(30)15-2-5-17(6-3-15)31-22(23,24)25/h2-7,12-14,28H,8-11H2,1H3.
What are the key properties of [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 462.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 139473326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).