ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

C23H29N3O4S — CID 53204829

IUPACethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)cc(OC)c3)c(NC3CCCCC3)n2c1C
InChIInChI=1S/C23H29N3O4S/c1-5-30-22(27)20-14(2)26-21(24-16-9-7-6-8-10-16)19(25-23(26)31-20)15-11-17(28-3)13-18(12-15)29-4/h11-13,16,24H,5-10H2,1-4H3
InChIKeyRLLSVAAALKVJAK-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.31
Rot. Bonds7

About ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204829) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204829
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nameethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)cc(OC)c3)c(NC3CCCCC3)n2c1C
InChIInChI=1S/C23H29N3O4S/c1-5-30-22(27)20-14(2)26-21(24-16-9-7-6-8-10-16)19(25-23(26)31-20)15-11-17(28-3)13-18(12-15)29-4/h11-13,16,24H,5-10H2,1-4H3
InChIKeyRLLSVAAALKVJAK-UHFFFAOYSA-N
XLogP5.31
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204829) is ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3cc(OC)cc(OC)c3)c(NC3CCCCC3)n2c1C.
What is the InChIKey of ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is RLLSVAAALKVJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-30-22(27)20-14(2)26-21(24-16-9-7-6-8-10-16)19(25-23(26)31-20)15-11-17(28-3)13-18(12-15)29-4/h11-13,16,24H,5-10H2,1-4H3.
What are the key properties of ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylamino)-6-(3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).