5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide

C27H27Cl2FN4O3S — CID 24830679

IUPAC5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(N)=O)c1cccc(OC2CCN(CCF)CC2)c1Cl
InChIInChI=1S/C27H27Cl2FN4O3S/c1-16(19-3-2-4-22(25(19)29)37-18-7-10-33(11-8-18)12-9-30)36-23-14-24(38-26(23)27(31)35)34-15-32-20-13-17(28)5-6-21(20)34/h2-6,13-16,18H,7-12H2,1H3,(H2,31,35)/t16-/m1/s1
InChIKeySTVZAHWNSBGXKN-MRXNPFEDSA-N
MW577.51 g/mol
LogP6.45
Rot. Bonds9

About 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide

5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 24830679) has the molecular formula C27H27Cl2FN4O3S and a molecular weight of 577.51 g/mol. Its IUPAC name is 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide
PubChem CID24830679
Molecular FormulaC27H27Cl2FN4O3S
Molecular Weight577.51 g/mol
Exact Mass576.12
IUPAC Name5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(N)=O)c1cccc(OC2CCN(CCF)CC2)c1Cl
InChIInChI=1S/C27H27Cl2FN4O3S/c1-16(19-3-2-4-22(25(19)29)37-18-7-10-33(11-8-18)12-9-30)36-23-14-24(38-26(23)27(31)35)34-15-32-20-13-17(28)5-6-21(20)34/h2-6,13-16,18H,7-12H2,1H3,(H2,31,35)/t16-/m1/s1
InChIKeySTVZAHWNSBGXKN-MRXNPFEDSA-N
XLogP6.45
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide (CID 24830679) is 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(N)=O)c1cccc(OC2CCN(CCF)CC2)c1Cl.
What is the InChIKey of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is STVZAHWNSBGXKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O3S/c1-16(19-3-2-4-22(25(19)29)37-18-7-10-33(11-8-18)12-9-30)36-23-14-24(38-26(23)27(31)35)34-15-32-20-13-17(28)5-6-21(20)34/h2-6,13-16,18H,7-12H2,1H3,(H2,31,35)/t16-/m1/s1.
What are the key properties of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide?
5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 577.51 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 24830679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).