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

C25H24ClN5O4S — CID 67012709

IUPAC1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)no1
InChIInChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)19-12-17(35-29-19)13-31-20-4-1-14(25(33)34)11-18(20)28-23(31)24(32)27-15-7-9-30(10-8-15)16-2-3-16/h1,4-6,11-12,15-16H,2-3,7-10,13H2,(H,27,32)(H,33,34)
InChIKeySGAACRXHZFFCTC-UHFFFAOYSA-N
MW526.02 g/mol
LogP4.51
Rot. Bonds7

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

1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid (PubChem CID 67012709) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
PubChem CID67012709
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC Name1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)no1
InChIInChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)19-12-17(35-29-19)13-31-20-4-1-14(25(33)34)11-18(20)28-23(31)24(32)27-15-7-9-30(10-8-15)16-2-3-16/h1,4-6,11-12,15-16H,2-3,7-10,13H2,(H,27,32)(H,33,34)
InChIKeySGAACRXHZFFCTC-UHFFFAOYSA-N
XLogP4.51
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[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]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate
CID 68616858
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
[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
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
2-chloro-1-cyclopropylbenzimidazole-5-carboxylic acid
CID 83842368
2-(5-chlorothiophen-2-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 63891341
N-(1-cyclopropylpiperidin-4-yl)-3,5-bis(trifluoromethyl)benzamide
CID 46548552
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
N-(1-cyclopropylpiperidin-4-yl)-4-phenylbenzamide
CID 26131227
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-pyrimidin-4-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801143
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide
CID 20801125

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid (CID 67012709) is 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)no1.
What is the InChIKey of 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
The InChIKey is SGAACRXHZFFCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)19-12-17(35-29-19)13-31-20-4-1-14(25(33)34)11-18(20)28-23(31)24(32)27-15-7-9-30(10-8-15)16-2-3-16/h1,4-6,11-12,15-16H,2-3,7-10,13H2,(H,27,32)(H,33,34).
What are the key properties of 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid has a molecular weight of 526.02 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67012709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).