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

C21H16FN3O3S — CID 5310080

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C21H16FN3O3S/c1-12-19(20(26)23-9-13-2-7-17-18(8-13)28-11-27-17)29-21-24-16(10-25(12)21)14-3-5-15(22)6-4-14/h2-8,10H,9,11H2,1H3,(H,23,26)
InChIKeyMPAREXIMARHSPT-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.17
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 5310080) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID5310080
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C21H16FN3O3S/c1-12-19(20(26)23-9-13-2-7-17-18(8-13)28-11-27-17)29-21-24-16(10-25(12)21)14-3-5-15(22)6-4-14/h2-8,10H,9,11H2,1H3,(H,23,26)
InChIKeyMPAREXIMARHSPT-UHFFFAOYSA-N
XLogP4.17
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 5310080) is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cn12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is MPAREXIMARHSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12-19(20(26)23-9-13-2-7-17-18(8-13)28-11-27-17)29-21-24-16(10-25(12)21)14-3-5-15(22)6-4-14/h2-8,10H,9,11H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 5310080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).