3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

C18H22N2O3S — CID 70708251

IUPAC3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)c1nc(CN(C)C(=O)CCc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H22N2O3S/c1-12(2)18-19-14(10-24-18)9-20(3)17(21)7-5-13-4-6-15-16(8-13)23-11-22-15/h4,6,8,10,12H,5,7,9,11H2,1-3H3
InChIKeyZXBARVWCGLWJAR-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.59
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 70708251) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID70708251
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)c1nc(CN(C)C(=O)CCc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H22N2O3S/c1-12(2)18-19-14(10-24-18)9-20(3)17(21)7-5-13-4-6-15-16(8-13)23-11-22-15/h4,6,8,10,12H,5,7,9,11H2,1-3H3
InChIKeyZXBARVWCGLWJAR-UHFFFAOYSA-N
XLogP3.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 70725571
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 47031583
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041240
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041197
3-(1,3-benzodioxol-5-yl)-N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 110426511
N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride
CID 171707924
N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 137025319
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 25280667

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 70708251) is 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is CC(C)c1nc(CN(C)C(=O)CCc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is ZXBARVWCGLWJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12(2)18-19-14(10-24-18)9-20(3)17(21)7-5-13-4-6-15-16(8-13)23-11-22-15/h4,6,8,10,12H,5,7,9,11H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 346.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 70708251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).