4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide

C27H33N5O3S — CID 170178074

IUPAC4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
SMILESCOc1cc(-c2cncc(-c3cc(NC(=O)CC4CCC4)cs3)n2)ccc1C(=O)N(C)CCN(C)C
InChIInChI=1S/C27H33N5O3S/c1-31(2)10-11-32(3)27(34)21-9-8-19(13-24(21)35-4)22-15-28-16-23(30-22)25-14-20(17-36-25)29-26(33)12-18-6-5-7-18/h8-9,13-18H,5-7,10-12H2,1-4H3,(H,29,33)
InChIKeyAKOJEUQTLAZVBG-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.64
Rot. Bonds10

About 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide

4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide (PubChem CID 170178074) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
PubChem CID170178074
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
SMILESCOc1cc(-c2cncc(-c3cc(NC(=O)CC4CCC4)cs3)n2)ccc1C(=O)N(C)CCN(C)C
InChIInChI=1S/C27H33N5O3S/c1-31(2)10-11-32(3)27(34)21-9-8-19(13-24(21)35-4)22-15-28-16-23(30-22)25-14-20(17-36-25)29-26(33)12-18-6-5-7-18/h8-9,13-18H,5-7,10-12H2,1-4H3,(H,29,33)
InChIKeyAKOJEUQTLAZVBG-UHFFFAOYSA-N
XLogP4.64
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide
CID 170178181
2-cyclopentyl-N-[5-[6-[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazin-2-yl]thiophen-3-yl]acetamide
CID 170178531
4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 170178172
2-cyclopentyl-N-[5-[6-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]pyrazin-2-yl]thiophen-3-yl]acetamide
CID 170178044
4-[6-[4-[[2-(1-aminocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 170178175
N-[5-[6-(4-chloro-3-methoxyphenyl)pyrazin-2-yl]thiophen-3-yl]cyclobutanecarboxamide
CID 170178381
N-[5-[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]thiophen-3-yl]cyclopropanecarboxamide
CID 170178372
2-methoxy-4-[6-[4-(pentanoylamino)thiophen-2-yl]pyrazin-2-yl]-N-(2H-tetrazol-5-yl)benzamide
CID 170177984
N-[5-[6-(4-chloro-3-methoxyphenyl)pyrazin-2-yl]thiophen-3-yl]pentanamide
CID 170178382
N-[2-(dimethylamino)ethyl]-2-methoxy-N,4-dimethylbenzamide
CID 58484242
2-(4-bromothiophen-2-yl)-6-(3,4-dimethoxyphenyl)pyrazine
CID 168878472
2-cyclopentyl-N-(3,4-dimethoxyphenyl)acetamide
CID 2682853

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide (CID 170178074) is 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide is COc1cc(-c2cncc(-c3cc(NC(=O)CC4CCC4)cs3)n2)ccc1C(=O)N(C)CCN(C)C.
What is the InChIKey of 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
The InChIKey is AKOJEUQTLAZVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-31(2)10-11-32(3)27(34)21-9-8-19(13-24(21)35-4)22-15-28-16-23(30-22)25-14-20(17-36-25)29-26(33)12-18-6-5-7-18/h8-9,13-18H,5-7,10-12H2,1-4H3,(H,29,33).
What are the key properties of 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide has a molecular weight of 507.66 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 170178074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).