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

C17H20ClN3O3S — CID 112779935

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2o1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C17H20ClN3O3S/c1-10(15(22)21-16(23)19-12-5-3-2-4-6-12)25-17-20-13-9-11(18)7-8-14(13)24-17/h7-10,12H,2-6H2,1H3,(H2,19,21,22,23)
InChIKeyKVNLKGJLIOMXDQ-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.12
Rot. Bonds4

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

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 112779935) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
PubChem CID112779935
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2o1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C17H20ClN3O3S/c1-10(15(22)21-16(23)19-12-5-3-2-4-6-12)25-17-20-13-9-11(18)7-8-14(13)24-17/h7-10,12H,2-6H2,1H3,(H2,19,21,22,23)
InChIKeyKVNLKGJLIOMXDQ-UHFFFAOYSA-N
XLogP4.12
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112779921
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 41169234
(2S)-N-(tert-butylcarbamoyl)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 8883943
(2S)-N-(cyclohexylcarbamoyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7816551
(2S)-N-(cyclohexylcarbamoyl)-2-(2,5-difluorophenyl)sulfanylpropanamide
CID 8870587
(2R)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 94193863
N-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]propanamide
CID 42903610
N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 78760918
(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7170645
(2S)-N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7170644
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide (CID 112779935) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide is CC(Sc1nc2cc(Cl)ccc2o1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The InChIKey is KVNLKGJLIOMXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-10(15(22)21-16(23)19-12-5-3-2-4-6-12)25-17-20-13-9-11(18)7-8-14(13)24-17/h7-10,12H,2-6H2,1H3,(H2,19,21,22,23).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 381.89 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 112779935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).