3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide

C26H25ClF2N4O3S — CID 24829697

IUPAC3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(F)c(F)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H25ClF2N4O3S/c1-14(16-4-3-5-21(24(16)27)36-15-6-8-32(2)9-7-15)35-22-12-23(37-25(22)26(30)34)33-13-31-19-10-17(28)18(29)11-20(19)33/h3-5,10-15H,6-9H2,1-2H3,(H2,30,34)/t14-/m1/s1
InChIKeyCQFINZRWBKBXEW-CQSZACIVSA-N
MW547.03 g/mol
LogP5.73
Rot. Bonds7

About 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide

3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide (PubChem CID 24829697) has the molecular formula C26H25ClF2N4O3S and a molecular weight of 547.03 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide
PubChem CID24829697
Molecular FormulaC26H25ClF2N4O3S
Molecular Weight547.03 g/mol
Exact Mass546.13
IUPAC Name3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(F)c(F)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H25ClF2N4O3S/c1-14(16-4-3-5-21(24(16)27)36-15-6-8-32(2)9-7-15)35-22-12-23(37-25(22)26(30)34)33-13-31-19-10-17(28)18(29)11-20(19)33/h3-5,10-15H,6-9H2,1-2H3,(H2,30,34)/t14-/m1/s1
InChIKeyCQFINZRWBKBXEW-CQSZACIVSA-N
XLogP5.73
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide (CID 24829697) is 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(F)c(F)cc32)sc1C(N)=O)c1cccc(OC2CCN(C)CC2)c1Cl.
What is the InChIKey of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide?
The InChIKey is CQFINZRWBKBXEW-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3S/c1-14(16-4-3-5-21(24(16)27)36-15-6-8-32(2)9-7-15)35-22-12-23(37-25(22)26(30)34)33-13-31-19-10-17(28)18(29)11-20(19)33/h3-5,10-15H,6-9H2,1-2H3,(H2,30,34)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide has a molecular weight of 547.03 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-(5,6-difluorobenzimidazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24829697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).