3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide

C32H36ClN7O2S — CID 46911173

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCCN1CCN(CCCn2cc(-c3ccc4c(c3)ncn4-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)cn2)CC1
InChIInChI=1S/C32H36ClN7O2S/c1-3-37-13-15-38(16-14-37)11-6-12-39-20-24(19-36-39)23-9-10-28-27(17-23)35-21-40(28)30-18-29(31(43-30)32(34)41)42-22(2)25-7-4-5-8-26(25)33/h4-5,7-10,17-22H,3,6,11-16H2,1-2H3,(H2,34,41)/t22-/m1/s1
InChIKeyXWUCTSMJFVUKTR-JOCHJYFZSA-N
MW618.21 g/mol
LogP5.87
Rot. Bonds11

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 46911173) has the molecular formula C32H36ClN7O2S and a molecular weight of 618.21 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID46911173
Molecular FormulaC32H36ClN7O2S
Molecular Weight618.21 g/mol
Exact Mass617.23
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCCN1CCN(CCCn2cc(-c3ccc4c(c3)ncn4-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)cn2)CC1
InChIInChI=1S/C32H36ClN7O2S/c1-3-37-13-15-38(16-14-37)11-6-12-39-20-24(19-36-39)23-9-10-28-27(17-23)35-21-40(28)30-18-29(31(43-30)32(34)41)42-22(2)25-7-4-5-8-26(25)33/h4-5,7-10,17-22H,3,6,11-16H2,1-2H3,(H2,34,41)/t22-/m1/s1
InChIKeyXWUCTSMJFVUKTR-JOCHJYFZSA-N
XLogP5.87
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.21
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 46911173) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is CCN1CCN(CCCn2cc(-c3ccc4c(c3)ncn4-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)cn2)CC1.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is XWUCTSMJFVUKTR-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H36ClN7O2S/c1-3-37-13-15-38(16-14-37)11-6-12-39-20-24(19-36-39)23-9-10-28-27(17-23)35-21-40(28)30-18-29(31(43-30)32(34)41)42-22(2)25-7-4-5-8-26(25)33/h4-5,7-10,17-22H,3,6,11-16H2,1-2H3,(H2,34,41)/t22-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 618.21 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[1-[3-(4-ethylpiperazin-1-yl)propyl]pyrazol-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46911173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).