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

C15H18ClN3O3S — CID 8883943

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H18ClN3O3S/c1-8(12(20)18-13(21)19-15(2,3)4)23-14-17-10-6-5-9(16)7-11(10)22-14/h5-8H,1-4H3,(H2,18,19,20,21)/t8-/m0/s1
InChIKeyWKZZCOMTPPWEPT-QMMMGPOBSA-N
MW355.85 g/mol
LogP3.59
Rot. Bonds3

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

(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide (PubChem CID 8883943) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
PubChem CID8883943
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H18ClN3O3S/c1-8(12(20)18-13(21)19-15(2,3)4)23-14-17-10-6-5-9(16)7-11(10)22-14/h5-8H,1-4H3,(H2,18,19,20,21)/t8-/m0/s1
InChIKeyWKZZCOMTPPWEPT-QMMMGPOBSA-N
XLogP3.59
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(benzylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 8883931
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 7963456
(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 8883729
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 112779935
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 8883807
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7963348
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 27976356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 9432487
N-(tert-butylcarbamoyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18091436
N-(tert-butylcarbamoyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 84865816
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide (CID 8883943) is (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc2ccc(Cl)cc2o1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The InChIKey is WKZZCOMTPPWEPT-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-8(12(20)18-13(21)19-15(2,3)4)23-14-17-10-6-5-9(16)7-11(10)22-14/h5-8H,1-4H3,(H2,18,19,20,21)/t8-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide has a molecular weight of 355.85 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8883943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).