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

C18H16ClN3O3S — CID 8883931

IUPAC(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H16ClN3O3S/c1-11(26-18-21-14-8-7-13(19)9-15(14)25-18)16(23)22-17(24)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,20,22,23,24)/t11-/m0/s1
InChIKeyNECKGJKGBMFVNW-NSHDSACASA-N
MW389.86 g/mol
LogP3.99
Rot. Bonds5

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

(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide (PubChem CID 8883931) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
PubChem CID8883931
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H16ClN3O3S/c1-11(26-18-21-14-8-7-13(19)9-15(14)25-18)16(23)22-17(24)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,20,22,23,24)/t11-/m0/s1
InChIKeyNECKGJKGBMFVNW-NSHDSACASA-N
XLogP3.99
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 8883807
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 7963456
(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985972
(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 8883729
(2R)-N-(benzylcarbamoyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8553430
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7963590
N-(benzylcarbamoyl)-2-methylsulfanylpropanamide
CID 47263081
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 112779935
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
N-(benzylcarbamoyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 46789422
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512732

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide (CID 8883931) is (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The InChIKey is NECKGJKGBMFVNW-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-11(26-18-21-14-8-7-13(19)9-15(14)25-18)16(23)22-17(24)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,20,22,23,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide has a molecular weight of 389.86 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8883931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).