N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide

C26H23N5O2S — CID 71194257

IUPACN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCCc1nc(CNC(=O)c2ccc3nc(-c4cccc(-c5cccnc5OC)c4)[nH]c3c2)cs1
InChIInChI=1S/C26H23N5O2S/c1-3-23-29-19(15-34-23)14-28-25(32)18-9-10-21-22(13-18)31-24(30-21)17-7-4-6-16(12-17)20-8-5-11-27-26(20)33-2/h4-13,15H,3,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyHBNSFKNWCKRPIQ-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.25
Rot. Bonds7

About N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 71194257) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID71194257
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCCc1nc(CNC(=O)c2ccc3nc(-c4cccc(-c5cccnc5OC)c4)[nH]c3c2)cs1
InChIInChI=1S/C26H23N5O2S/c1-3-23-29-19(15-34-23)14-28-25(32)18-9-10-21-22(13-18)31-24(30-21)17-7-4-6-16(12-17)20-8-5-11-27-26(20)33-2/h4-13,15H,3,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyHBNSFKNWCKRPIQ-UHFFFAOYSA-N
XLogP5.25
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 71194257) is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide is CCc1nc(CNC(=O)c2ccc3nc(-c4cccc(-c5cccnc5OC)c4)[nH]c3c2)cs1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HBNSFKNWCKRPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-3-23-29-19(15-34-23)14-28-25(32)18-9-10-21-22(13-18)31-24(30-21)17-7-4-6-16(12-17)20-8-5-11-27-26(20)33-2/h4-13,15H,3,14H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71194257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).