3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide

C29H30N6O3S — CID 24830198

IUPAC3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCN1CCC(Oc2cccc(COc3cc(-n4cnc5cc(-c6cnn(C)c6)ccc54)sc3C(N)=O)c2)CC1
InChIInChI=1S/C29H30N6O3S/c1-33-10-8-22(9-11-33)38-23-5-3-4-19(12-23)17-37-26-14-27(39-28(26)29(30)36)35-18-31-24-13-20(6-7-25(24)35)21-15-32-34(2)16-21/h3-7,12-16,18,22H,8-11,17H2,1-2H3,(H2,30,36)
InChIKeyGYUXCPHUIRJTSH-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.64
Rot. Bonds8

About 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 24830198) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID24830198
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Name3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCN1CCC(Oc2cccc(COc3cc(-n4cnc5cc(-c6cnn(C)c6)ccc54)sc3C(N)=O)c2)CC1
InChIInChI=1S/C29H30N6O3S/c1-33-10-8-22(9-11-33)38-23-5-3-4-19(12-23)17-37-26-14-27(39-28(26)29(30)36)35-18-31-24-13-20(6-7-25(24)35)21-15-32-34(2)16-21/h3-7,12-16,18,22H,8-11,17H2,1-2H3,(H2,30,36)
InChIKeyGYUXCPHUIRJTSH-UHFFFAOYSA-N
XLogP4.64
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 24830198) is 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide is CN1CCC(Oc2cccc(COc3cc(-n4cnc5cc(-c6cnn(C)c6)ccc54)sc3C(N)=O)c2)CC1.
What is the InChIKey of 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is GYUXCPHUIRJTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-33-10-8-22(9-11-33)38-23-5-3-4-19(12-23)17-37-26-14-27(39-28(26)29(30)36)35-18-31-24-13-20(6-7-25(24)35)21-15-32-34(2)16-21/h3-7,12-16,18,22H,8-11,17H2,1-2H3,(H2,30,36).
What are the key properties of 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24830198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).