5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide

C23H26N4O2S — CID 98126323

IUPAC5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C1CCC(CNC(=O)c2cnc(C)cn2)CC1
InChIInChI=1S/C23H26N4O2S/c1-14-11-26-18(13-25-14)22(28)27-12-15-7-9-16(10-8-15)20-17-5-3-4-6-19(17)30-21(20)23(29)24-2/h3-6,11,13,15-16H,7-10,12H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyYNVKGVNELGFZMT-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.06
Rot. Bonds5

About 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide

5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide (PubChem CID 98126323) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide
PubChem CID98126323
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C1CCC(CNC(=O)c2cnc(C)cn2)CC1
InChIInChI=1S/C23H26N4O2S/c1-14-11-26-18(13-25-14)22(28)27-12-15-7-9-16(10-8-15)20-17-5-3-4-6-19(17)30-21(20)23(29)24-2/h3-6,11,13,15-16H,7-10,12H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyYNVKGVNELGFZMT-UHFFFAOYSA-N
XLogP4.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide (CID 98126323) is 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide is CNC(=O)c1sc2ccccc2c1C1CCC(CNC(=O)c2cnc(C)cn2)CC1.
What is the InChIKey of 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide?
The InChIKey is YNVKGVNELGFZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-14-11-26-18(13-25-14)22(28)27-12-15-7-9-16(10-8-15)20-17-5-3-4-6-19(17)30-21(20)23(29)24-2/h3-6,11,13,15-16H,7-10,12H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide?
5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[4-[2-(methylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 98126323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).