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

C17H13ClN2O4S — CID 78760918

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13ClN2O4S/c1-9(25-17-20-12-6-10(18)2-4-13(12)24-17)16(21)19-11-3-5-14-15(7-11)23-8-22-14/h2-7,9H,8H2,1H3,(H,19,21)
InChIKeyHZCOYHNTSMYDEN-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.33
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide (PubChem CID 78760918) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
PubChem CID78760918
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13ClN2O4S/c1-9(25-17-20-12-6-10(18)2-4-13(12)24-17)16(21)19-11-3-5-14-15(7-11)23-8-22-14/h2-7,9H,8H2,1H3,(H,19,21)
InChIKeyHZCOYHNTSMYDEN-UHFFFAOYSA-N
XLogP4.33
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide
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(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
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(2R)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
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(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
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(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide (CID 78760918) is N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide is CC(Sc1nc2cc(Cl)ccc2o1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
The InChIKey is HZCOYHNTSMYDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-9(25-17-20-12-6-10(18)2-4-13(12)24-17)16(21)19-11-3-5-14-15(7-11)23-8-22-14/h2-7,9H,8H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide has a molecular weight of 376.82 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 78760918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).