methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate

C26H25FN4O4S — CID 71572260

IUPACmethyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)nc2sc(-c3cc(C(=O)NC(C)(C)C(=O)OC)ccc3C)cn12
InChIInChI=1S/C26H25FN4O4S/c1-14-6-7-16(22(32)30-26(2,3)24(34)35-5)12-18(14)19-13-31-21(23(33)28-4)20(29-25(31)36-19)15-8-10-17(27)11-9-15/h6-13H,1-5H3,(H,28,33)(H,30,32)
InChIKeyMGQAIMXUEUKUDK-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.22
Rot. Bonds6

About methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate

methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate (PubChem CID 71572260) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate
PubChem CID71572260
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Namemethyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)nc2sc(-c3cc(C(=O)NC(C)(C)C(=O)OC)ccc3C)cn12
InChIInChI=1S/C26H25FN4O4S/c1-14-6-7-16(22(32)30-26(2,3)24(34)35-5)12-18(14)19-13-31-21(23(33)28-4)20(29-25(31)36-19)15-8-10-17(27)11-9-15/h6-13H,1-5H3,(H,28,33)(H,30,32)
InChIKeyMGQAIMXUEUKUDK-UHFFFAOYSA-N
XLogP4.22
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-(2-phenylpropan-2-ylcarbamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71558638
6-(4-fluorophenyl)-N-methyl-2-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572034
6-(4-fluorophenyl)-N-methyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572035
6-(4-fluorophenyl)-N-methyl-2-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572142
6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572257
6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-[(1-propan-2-ylcyclopropyl)carbamoyl]phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71572373
6-(4-fluorophenyl)-N-methyl-2-[2-methyl-5-(2-pyrimidin-2-ylpropan-2-ylcarbamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 71573185
6-(4-fluorophenyl)-3-methyl-N-(3-morpholinopropyl)imidazo[2,1-b]thiazole-2-carboxamide
CID 3237977
2-[4-[4-[6-[(2,6-Difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
CID 71696317
US9877957, Example 18
CID 118930581
6-(4-fluorophenyl)-3-methyl-N-(2-morpholinoethyl)imidazo[2,1-b]thiazole-2-carboxamide
CID 3236205
5-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134796095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate (CID 71572260) is methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate is CNC(=O)c1c(-c2ccc(F)cc2)nc2sc(-c3cc(C(=O)NC(C)(C)C(=O)OC)ccc3C)cn12.
What is the InChIKey of methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate?
The InChIKey is MGQAIMXUEUKUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-14-6-7-16(22(32)30-26(2,3)24(34)35-5)12-18(14)19-13-31-21(23(33)28-4)20(29-25(31)36-19)15-8-10-17(27)11-9-15/h6-13H,1-5H3,(H,28,33)(H,30,32).
What are the key properties of methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate?
methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate has a molecular weight of 508.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[6-(4-fluorophenyl)-5-(methylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]-4-methylbenzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 71572260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).