(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide

C16H11ClF2N2O2S — CID 8883729

IUPAC(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C16H11ClF2N2O2S/c1-8(15(22)20-13-7-10(18)3-4-11(13)19)24-16-21-12-5-2-9(17)6-14(12)23-16/h2-8H,1H3,(H,20,22)/t8-/m0/s1
InChIKeyXVOKLTVFNBNPNS-QMMMGPOBSA-N
MW368.79 g/mol
LogP4.88
Rot. Bonds4

About (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide

(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide (PubChem CID 8883729) has the molecular formula C16H11ClF2N2O2S and a molecular weight of 368.79 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
PubChem CID8883729
Molecular FormulaC16H11ClF2N2O2S
Molecular Weight368.79 g/mol
Exact Mass368.02
IUPAC Name(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C16H11ClF2N2O2S/c1-8(15(22)20-13-7-10(18)3-4-11(13)19)24-16-21-12-5-2-9(17)6-14(12)23-16/h2-8H,1H3,(H,20,22)/t8-/m0/s1
InChIKeyXVOKLTVFNBNPNS-QMMMGPOBSA-N
XLogP4.88
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 8883943
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 7963456
N-(2,5-difluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78722399
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 8883931
(2R)-N-(2,5-difluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8851474
N-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18091414
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 8883807
(2R)-N-(2,5-difluorophenyl)-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 94157785
N-(2,5-difluorophenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78653481
2-(4-bromophenyl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46619918
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41112407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide (CID 8883729) is (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide is C[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide?
The InChIKey is XVOKLTVFNBNPNS-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H11ClF2N2O2S/c1-8(15(22)20-13-7-10(18)3-4-11(13)19)24-16-21-12-5-2-9(17)6-14(12)23-16/h2-8H,1H3,(H,20,22)/t8-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide?
(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide has a molecular weight of 368.79 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 8883729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).