(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide

C16H14Cl2N2O3S — CID 29427798

IUPAC(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)[C@H]2CC2(Cl)Cl)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14Cl2N2O3S/c1-8-13(5-9-2-3-11-12(4-9)23-7-22-11)24-15(19-8)20-14(21)10-6-16(10,17)18/h2-4,10H,5-7H2,1H3,(H,19,20,21)/t10-/m1/s1
InChIKeyJPOHWDXACATEQT-SNVBAGLBSA-N
MW385.27 g/mol
LogP3.90
Rot. Bonds4

About (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide

(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide (PubChem CID 29427798) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
PubChem CID29427798
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)[C@H]2CC2(Cl)Cl)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14Cl2N2O3S/c1-8-13(5-9-2-3-11-12(4-9)23-7-22-11)24-15(19-8)20-14(21)10-6-16(10,17)18/h2-4,10H,5-7H2,1H3,(H,19,20,21)/t10-/m1/s1
InChIKeyJPOHWDXACATEQT-SNVBAGLBSA-N
XLogP3.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.90
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

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
(3S,7aR)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302077
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]-4-chloro-3-(methylsulfamoyl)benzamide
CID 30695159
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]-3-phenylimidazole-4-carboxamide
CID 24658343
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide
CID 141495352
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
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2429429
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43836600

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide (CID 29427798) is (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide is Cc1nc(NC(=O)[C@H]2CC2(Cl)Cl)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
The InChIKey is JPOHWDXACATEQT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c1-8-13(5-9-2-3-11-12(4-9)23-7-22-11)24-15(19-8)20-14(21)10-6-16(10,17)18/h2-4,10H,5-7H2,1H3,(H,19,20,21)/t10-/m1/s1.
What are the key properties of (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide has a molecular weight of 385.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide is sourced from PubChem (CID 29427798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).