4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide

C22H24FN5OS — CID 138590392

IUPAC4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ncc2ccc(-c3cncs3)cc2n1)C1CCC(CN2CC(F)C2)CC1
InChIInChI=1S/C22H24FN5OS/c23-18-11-28(12-18)10-14-1-3-15(4-2-14)21(29)27-22-25-8-17-6-5-16(7-19(17)26-22)20-9-24-13-30-20/h5-9,13-15,18H,1-4,10-12H2,(H,25,26,27,29)
InChIKeyMVDWDTWCYQLFMN-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.15
Rot. Bonds5

About 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide

4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide (PubChem CID 138590392) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide
PubChem CID138590392
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ncc2ccc(-c3cncs3)cc2n1)C1CCC(CN2CC(F)C2)CC1
InChIInChI=1S/C22H24FN5OS/c23-18-11-28(12-18)10-14-1-3-15(4-2-14)21(29)27-22-25-8-17-6-5-16(7-19(17)26-22)20-9-24-13-30-20/h5-9,13-15,18H,1-4,10-12H2,(H,25,26,27,29)
InChIKeyMVDWDTWCYQLFMN-UHFFFAOYSA-N
XLogP4.15
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide (CID 138590392) is 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide is O=C(Nc1ncc2ccc(-c3cncs3)cc2n1)C1CCC(CN2CC(F)C2)CC1.
What is the InChIKey of 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is MVDWDTWCYQLFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c23-18-11-28(12-18)10-14-1-3-15(4-2-14)21(29)27-22-25-8-17-6-5-16(7-19(17)26-22)20-9-24-13-30-20/h5-9,13-15,18H,1-4,10-12H2,(H,25,26,27,29).
What are the key properties of 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide?
4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoroazetidin-1-yl)methyl]-N-[7-(1,3-thiazol-5-yl)quinazolin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138590392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).