4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine

C16H13ClN4O2S — CID 58377216

IUPAC4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C16H13ClN4O2S/c1-2-18-16-21-13(9-3-4-11-12(7-9)23-8-22-11)14(24-16)10-5-6-19-15(17)20-10/h3-7H,2,8H2,1H3,(H,18,21)
InChIKeyDRNUAXCHCGVTKG-UHFFFAOYSA-N
MW360.83 g/mol
LogP4.08
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine

4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine (PubChem CID 58377216) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine
PubChem CID58377216
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C16H13ClN4O2S/c1-2-18-16-21-13(9-3-4-11-12(7-9)23-8-22-11)14(24-16)10-5-6-19-15(17)20-10/h3-7H,2,8H2,1H3,(H,18,21)
InChIKeyDRNUAXCHCGVTKG-UHFFFAOYSA-N
XLogP4.08
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
4-(1,3-benzodioxol-5-yl)-2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazole
CID 68885515
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
2-[4-(1,3-benzodioxol-5-yl)-6-(ethylamino)-2-pyridinyl]-4-chlorophenol
CID 137307190
5-(1,3-benzodioxol-5-yloxymethyl)-N-ethyl-1,3-thiazol-2-amine
CID 79775055
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
5-(2-chloropyrimidin-4-yl)-N,4-dimethyl-1,3-thiazol-2-amine
CID 117273149
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
[6-(1,3-benzodioxol-5-yl)-2-propylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961567
N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 86636578

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine (CID 58377216) is 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine is CCNc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine?
The InChIKey is DRNUAXCHCGVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-2-18-16-21-13(9-3-4-11-12(7-9)23-8-22-11)14(24-16)10-5-6-19-15(17)20-10/h3-7H,2,8H2,1H3,(H,18,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine?
4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine has a molecular weight of 360.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-(2-chloropyrimidin-4-yl)-N-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58377216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).