3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide

C27H31N5O2S — CID 59532577

IUPAC3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCc1ccccc1[C@@H](C)Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O
InChIInChI=1S/C27H31N5O2S/c1-18-6-4-5-7-21(18)19(2)34-24-15-25(35-26(24)27(28)33)32-17-29-22-9-8-20(14-23(22)32)16-31-12-10-30(3)11-13-31/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H2,28,33)/t19-/m1/s1
InChIKeyFWUXSHGFSAXXPA-LJQANCHMSA-N
MW489.65 g/mol
LogP4.38
Rot. Bonds7

About 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 59532577) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID59532577
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCc1ccccc1[C@@H](C)Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O
InChIInChI=1S/C27H31N5O2S/c1-18-6-4-5-7-21(18)19(2)34-24-15-25(35-26(24)27(28)33)32-17-29-22-9-8-20(14-23(22)32)16-31-12-10-30(3)11-13-31/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H2,28,33)/t19-/m1/s1
InChIKeyFWUXSHGFSAXXPA-LJQANCHMSA-N
XLogP4.38
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.38
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-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 59532577) is 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide is Cc1ccccc1[C@@H](C)Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O.
What is the InChIKey of 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is FWUXSHGFSAXXPA-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-6-4-5-7-21(18)19(2)34-24-15-25(35-26(24)27(28)33)32-17-29-22-9-8-20(14-23(22)32)16-31-12-10-30(3)11-13-31/h4-9,14-15,17,19H,10-13,16H2,1-3H3,(H2,28,33)/t19-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 4.38, 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-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59532577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).