(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H21N3O4S — CID 42499881

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1nc2c(s1)CCCC2)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C20H21N3O4S/c24-20(21-10-19-22-14-3-1-2-4-18(14)28-19)17-9-13(23-27-17)7-12-5-6-15-16(8-12)26-11-25-15/h5-6,8,17H,1-4,7,9-11H2,(H,21,24)/t17-/m0/s1
InChIKeyFGBXTGZHUBASFB-KRWDZBQOSA-N
MW399.47 g/mol
LogP2.75
Rot. Bonds5

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42499881) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42499881
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1nc2c(s1)CCCC2)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C20H21N3O4S/c24-20(21-10-19-22-14-3-1-2-4-18(14)28-19)17-9-13(23-27-17)7-12-5-6-15-16(8-12)26-11-25-15/h5-6,8,17H,1-4,7,9-11H2,(H,21,24)/t17-/m0/s1
InChIKeyFGBXTGZHUBASFB-KRWDZBQOSA-N
XLogP2.75
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26396780
(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205
(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367208
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229136
2-(1,3-benzodioxol-5-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 91769312
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26326357
3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118757413
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26330704
[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26277287
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42368144
1-(1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46589752
N-[(3-fluorophenyl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118754931

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42499881) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1nc2c(s1)CCCC2)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is FGBXTGZHUBASFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-20(21-10-19-22-14-3-1-2-4-18(14)28-19)17-9-13(23-27-17)7-12-5-6-15-16(8-12)26-11-25-15/h5-6,8,17H,1-4,7,9-11H2,(H,21,24)/t17-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42499881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).