3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide

C31H31ClN6O2S — CID 46911119

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C31H31ClN6O2S/c1-19(23-5-3-4-6-24(23)32)40-27-17-29(41-30(27)31(33)39)38-18-35-25-15-20(7-8-26(25)38)21-9-12-34-28(16-21)36-22-10-13-37(2)14-11-22/h3-9,12,15-19,22H,10-11,13-14H2,1-2H3,(H2,33,39)(H,34,36)/t19-/m1/s1
InChIKeyVZQLEKQMCOAWNB-LJQANCHMSA-N
MW587.15 g/mol
LogP6.55
Rot. Bonds8

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 46911119) has the molecular formula C31H31ClN6O2S and a molecular weight of 587.15 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID46911119
Molecular FormulaC31H31ClN6O2S
Molecular Weight587.15 g/mol
Exact Mass586.19
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C31H31ClN6O2S/c1-19(23-5-3-4-6-24(23)32)40-27-17-29(41-30(27)31(33)39)38-18-35-25-15-20(7-8-26(25)38)21-9-12-34-28(16-21)36-22-10-13-37(2)14-11-22/h3-9,12,15-19,22H,10-11,13-14H2,1-2H3,(H2,33,39)(H,34,36)/t19-/m1/s1
InChIKeyVZQLEKQMCOAWNB-LJQANCHMSA-N
XLogP6.55
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.15
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 46911119) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is VZQLEKQMCOAWNB-LJQANCHMSA-N. The full InChI is InChI=1S/C31H31ClN6O2S/c1-19(23-5-3-4-6-24(23)32)40-27-17-29(41-30(27)31(33)39)38-18-35-25-15-20(7-8-26(25)38)21-9-12-34-28(16-21)36-22-10-13-37(2)14-11-22/h3-9,12,15-19,22H,10-11,13-14H2,1-2H3,(H2,33,39)(H,34,36)/t19-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 587.15 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46911119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).