3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid

C23H22ClN5O4S2 — CID 67012497

IUPAC3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid
SMILESO=C(O)c1scc2nc(C(=O)NC3CCN(C4CC4)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIInChI=1S/C23H22ClN5O4S2/c24-18-4-3-17(35-18)16-9-13(27-33-16)10-29-19-15(11-34-20(19)23(31)32)26-21(29)22(30)25-12-5-7-28(8-6-12)14-1-2-14/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,25,30)(H,31,32)
InChIKeyJZVCZVTVKDLABR-UHFFFAOYSA-N
MW532.05 g/mol
LogP4.57
Rot. Bonds7

About 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid (PubChem CID 67012497) has the molecular formula C23H22ClN5O4S2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid
PubChem CID67012497
Molecular FormulaC23H22ClN5O4S2
Molecular Weight532.05 g/mol
Exact Mass531.08
IUPAC Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid
SMILESO=C(O)c1scc2nc(C(=O)NC3CCN(C4CC4)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIInChI=1S/C23H22ClN5O4S2/c24-18-4-3-17(35-18)16-9-13(27-33-16)10-29-19-15(11-34-20(19)23(31)32)26-21(29)22(30)25-12-5-7-28(8-6-12)14-1-2-14/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,25,30)(H,31,32)
InChIKeyJZVCZVTVKDLABR-UHFFFAOYSA-N
XLogP4.57
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid with MolForge

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Related Compounds

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate
CID 68616858
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl] N-[1-(oxan-4-yl)piperidin-4-yl]carbamate
CID 90309541
1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
CID 67012709
[1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate
CID 68616338
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide
CID 20801125
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-pyrimidin-4-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801143
N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
CID 91542066
N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
CID 142244578
2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid
CID 67012662
methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate
CID 11455950
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride
CID 68856569
2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
CID 67012776

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid?
The IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid (CID 67012497) is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid is O=C(O)c1scc2nc(C(=O)NC3CCN(C4CC4)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12.
What is the InChIKey of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid?
The InChIKey is JZVCZVTVKDLABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S2/c24-18-4-3-17(35-18)16-9-13(27-33-16)10-29-19-15(11-34-20(19)23(31)32)26-21(29)22(30)25-12-5-7-28(8-6-12)14-1-2-14/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,25,30)(H,31,32).
What are the key properties of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid?
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid has a molecular weight of 532.05 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazole-4-carboxylic acid is sourced from PubChem (CID 67012497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).