1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid

C25H26ClN5O3S2 — CID 11180301

IUPAC1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)c2nc3cc(C(=O)O)ccc3n2Cc2cnc(-c3ccc(Cl)s3)s2)CC1
InChIInChI=1S/C25H26ClN5O3S2/c1-14(2)30-9-7-16(8-10-30)28-23(32)22-29-18-11-15(25(33)34)3-4-19(18)31(22)13-17-12-27-24(35-17)20-5-6-21(26)36-20/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyPTBORCNMYIGGQP-UHFFFAOYSA-N
MW544.10 g/mol
LogP5.22
Rot. Bonds7

About 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid

1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid (PubChem CID 11180301) has the molecular formula C25H26ClN5O3S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
PubChem CID11180301
Molecular FormulaC25H26ClN5O3S2
Molecular Weight544.10 g/mol
Exact Mass543.12
IUPAC Name1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)c2nc3cc(C(=O)O)ccc3n2Cc2cnc(-c3ccc(Cl)s3)s2)CC1
InChIInChI=1S/C25H26ClN5O3S2/c1-14(2)30-9-7-16(8-10-30)28-23(32)22-29-18-11-15(25(33)34)3-4-19(18)31(22)13-17-12-27-24(35-17)20-5-6-21(26)36-20/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyPTBORCNMYIGGQP-UHFFFAOYSA-N
XLogP5.22
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid (CID 11180301) is 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid is CC(C)N1CCC(NC(=O)c2nc3cc(C(=O)O)ccc3n2Cc2cnc(-c3ccc(Cl)s3)s2)CC1.
What is the InChIKey of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
The InChIKey is PTBORCNMYIGGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S2/c1-14(2)30-9-7-16(8-10-30)28-23(32)22-29-18-11-15(25(33)34)3-4-19(18)31(22)13-17-12-27-24(35-17)20-5-6-21(26)36-20/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid?
1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid has a molecular weight of 544.10 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-5-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11180301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).