(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H22FN3O3S — CID 8577379

IUPAC(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S/c1-14(19(27)23-13-15-7-9-16(22)10-8-15)29-21-24-18-6-3-2-5-17(18)20(28)25(21)11-4-12-26/h2-3,5-10,14,26H,4,11-13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyQEWBZZUZIFWAJT-CQSZACIVSA-N
MW415.49 g/mol
LogP2.71
Rot. Bonds8

About (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 8577379) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID8577379
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S/c1-14(19(27)23-13-15-7-9-16(22)10-8-15)29-21-24-18-6-3-2-5-17(18)20(28)25(21)11-4-12-26/h2-3,5-10,14,26H,4,11-13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyQEWBZZUZIFWAJT-CQSZACIVSA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
(2S)-N-(3-fluoro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577368
(2S)-N-(ethylcarbamoyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2639630
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2575254
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 18203456
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 46623419

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 8577379) is (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is C[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is QEWBZZUZIFWAJT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-14(19(27)23-13-15-7-9-16(22)10-8-15)29-21-24-18-6-3-2-5-17(18)20(28)25(21)11-4-12-26/h2-3,5-10,14,26H,4,11-13H2,1H3,(H,23,27)/t14-/m1/s1.
What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 415.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 8577379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).