N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

C18H16N2O4S — CID 3238836

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O4S/c21-17(19-10-12-5-6-14-15(9-12)24-11-23-14)7-8-20-13-3-1-2-4-16(13)25-18(20)22/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyRXGREPYFTPMNCU-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.50
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (PubChem CID 3238836) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
PubChem CID3238836
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O4S/c21-17(19-10-12-5-6-14-15(9-12)24-11-23-14)7-8-20-13-3-1-2-4-16(13)25-18(20)22/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyRXGREPYFTPMNCU-UHFFFAOYSA-N
XLogP2.50
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Oxo-tetrahydro-thiophene-3-carboxylic acid {[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-(2-fluoro-phenyl)-amide
CID 648727
3-(3,4-Dimethoxy-benzyl)-3H-benzothiazol-2-one
CID 651019
2-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-phenyl)-thiazolidin-4-one
CID 653068
1-[4-(Pyrrolidine-1-sulfonyl)-phenyl]-piperidine-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 656345
3-(4-Ethoxy-3-methoxy-benzyl)-3H-benzothiazol-2-one
CID 1093141
3-(4-isopropoxy-3-methoxybenzyl)benzo[d]thiazol-2(3H)-one
CID 1093142
(Z)-3-(5-(benzo[d][1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)-N-phenylpropanamide
CID 1905326
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 2368565
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 2933107
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
CID 3163795
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 3241261
N-(1,3-Benzodioxol-5-ylmethyl)-2-[(1-ethyl-2-oxo-1,2-dihydro-4-quinolinyl)sulfanyl]acetamide
CID 3241624

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (CID 3238836) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is O=C(CCn1c(=O)sc2ccccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is RXGREPYFTPMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-17(19-10-12-5-6-14-15(9-12)24-11-23-14)7-8-20-13-3-1-2-4-16(13)25-18(20)22/h1-6,9H,7-8,10-11H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 356.40 g/mol, XLogP of 2.50, 5 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-ylmethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 3238836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).