N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide

C22H19N3O4S — CID 5310148

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCOc1ccc(-c2cn3c(C)c(C(=O)NCc4ccc5c(c4)OCO5)sc3n2)cc1
InChIInChI=1S/C22H19N3O4S/c1-13-20(21(26)23-10-14-3-8-18-19(9-14)29-12-28-18)30-22-24-17(11-25(13)22)15-4-6-16(27-2)7-5-15/h3-9,11H,10,12H2,1-2H3,(H,23,26)
InChIKeyPDCLRVBYMLKRNV-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.04
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 5310148) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID5310148
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCOc1ccc(-c2cn3c(C)c(C(=O)NCc4ccc5c(c4)OCO5)sc3n2)cc1
InChIInChI=1S/C22H19N3O4S/c1-13-20(21(26)23-10-14-3-8-18-19(9-14)29-12-28-18)30-22-24-17(11-25(13)22)15-4-6-16(27-2)7-5-15/h3-9,11H,10,12H2,1-2H3,(H,23,26)
InChIKeyPDCLRVBYMLKRNV-UHFFFAOYSA-N
XLogP4.04
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 5310148) is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide is COc1ccc(-c2cn3c(C)c(C(=O)NCc4ccc5c(c4)OCO5)sc3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is PDCLRVBYMLKRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-13-20(21(26)23-10-14-3-8-18-19(9-14)29-12-28-18)30-22-24-17(11-25(13)22)15-4-6-16(27-2)7-5-15/h3-9,11H,10,12H2,1-2H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 5310148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).