N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide

C17H19ClN2O3S — CID 141495352

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide
SMILESCC(C)(C)c1nc(NC(=O)CCl)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19ClN2O3S/c1-17(2,3)15-13(24-16(20-15)19-14(21)8-18)7-10-4-5-11-12(6-10)23-9-22-11/h4-6H,7-9H2,1-3H3,(H,19,20,21)
InChIKeyLCDBPVVIEPUVTE-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.94
Rot. Bonds4

About N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide (PubChem CID 141495352) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide
PubChem CID141495352
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide
SMILESCC(C)(C)c1nc(NC(=O)CCl)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19ClN2O3S/c1-17(2,3)15-13(24-16(20-15)19-14(21)8-18)7-10-4-5-11-12(6-10)23-9-22-11/h4-6H,7-9H2,1-3H3,(H,19,20,21)
InChIKeyLCDBPVVIEPUVTE-UHFFFAOYSA-N
XLogP3.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 141391302
(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
CID 29427798
2-(1,3-benzodioxol-5-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
CID 41107614
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-amine;bromobenzene
CID 174956679
N-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30695153
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-chloro-3-(methylsulfamoyl)benzamide
CID 30695159
2-[1-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]piperidin-2-yl]acetamide
CID 175097231
2-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)acetamide
CID 41107549
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
CID 30695106
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 29388110
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30695111

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide (CID 141495352) is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide is CC(C)(C)c1nc(NC(=O)CCl)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide?
The InChIKey is LCDBPVVIEPUVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-17(2,3)15-13(24-16(20-15)19-14(21)8-18)7-10-4-5-11-12(6-10)23-9-22-11/h4-6H,7-9H2,1-3H3,(H,19,20,21).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide has a molecular weight of 366.87 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide is sourced from PubChem (CID 141495352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).