(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C16H15F3N4OS — CID 9308160

IUPAC(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C16H15F3N4OS/c1-10(14(24)23(2)9-5-8-20)25-13-11-6-3-4-7-12(11)21-15(22-13)16(17,18)19/h3-4,6-7,10H,5,9H2,1-2H3/t10-/m1/s1
InChIKeyGRBBXAFSKPNMKZ-SNVBAGLBSA-N
MW368.38 g/mol
LogP3.50
Rot. Bonds5

About (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 9308160) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID9308160
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC Name(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C16H15F3N4OS/c1-10(14(24)23(2)9-5-8-20)25-13-11-6-3-4-7-12(11)21-15(22-13)16(17,18)19/h3-4,6-7,10H,5,9H2,1-2H3/t10-/m1/s1
InChIKeyGRBBXAFSKPNMKZ-SNVBAGLBSA-N
XLogP3.50
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 9308160) is (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N(C)CCC#N.
What is the InChIKey of (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is GRBBXAFSKPNMKZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c1-10(14(24)23(2)9-5-8-20)25-13-11-6-3-4-7-12(11)21-15(22-13)16(17,18)19/h3-4,6-7,10H,5,9H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 368.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 9308160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).