2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide

C25H31N5O4S2 — CID 170178181

IUPAC2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide
SMILESCOc1cc(-c2cncc(-c3cc(NC(=O)CC4CC4)cs3)n2)ccc1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C25H31N5O4S2/c1-29(2)9-10-30(3)36(32,33)24-8-7-18(12-22(24)34-4)20-14-26-15-21(28-20)23-13-19(16-35-23)27-25(31)11-17-5-6-17/h7-8,12-17H,5-6,9-11H2,1-4H3,(H,27,31)
InChIKeyUFAWOGVVTOUVHI-UHFFFAOYSA-N
MW529.69 g/mol
LogP3.80
Rot. Bonds11

About 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide

2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide (PubChem CID 170178181) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide
PubChem CID170178181
Molecular FormulaC25H31N5O4S2
Molecular Weight529.69 g/mol
Exact Mass529.18
IUPAC Name2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide
SMILESCOc1cc(-c2cncc(-c3cc(NC(=O)CC4CC4)cs3)n2)ccc1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C25H31N5O4S2/c1-29(2)9-10-30(3)36(32,33)24-8-7-18(12-22(24)34-4)20-14-26-15-21(28-20)23-13-19(16-35-23)27-25(31)11-17-5-6-17/h7-8,12-17H,5-6,9-11H2,1-4H3,(H,27,31)
InChIKeyUFAWOGVVTOUVHI-UHFFFAOYSA-N
XLogP3.80
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-[4-[(2-cyclobutylacetyl)amino]thiophen-2-yl]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
CID 170178074
2-cyclopentyl-N-[5-[6-[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazin-2-yl]thiophen-3-yl]acetamide
CID 170178531
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-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 170178172
N-[5-[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]thiophen-3-yl]cyclopropanecarboxamide
CID 170178372
N-[5-[6-(4-chloro-3-methoxyphenyl)pyrazin-2-yl]thiophen-3-yl]cyclobutanecarboxamide
CID 170178381
N-[5-[6-(4-chloro-3-methoxyphenyl)pyrazin-2-yl]thiophen-3-yl]pentanamide
CID 170178382
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
2-methoxy-4-[6-[4-(pentanoylamino)thiophen-2-yl]pyrazin-2-yl]-N-(2H-tetrazol-5-yl)benzamide
CID 170177984
N-[2-(dimethylamino)ethyl]-2-methoxy-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 102704614
2-(4-bromothiophen-2-yl)-6-(3,4-dimethoxyphenyl)pyrazine
CID 168878472
5-[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]thiophen-3-amine;hydrochloride
CID 168878438

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide (CID 170178181) is 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide is COc1cc(-c2cncc(-c3cc(NC(=O)CC4CC4)cs3)n2)ccc1S(=O)(=O)N(C)CCN(C)C.
What is the InChIKey of 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide?
The InChIKey is UFAWOGVVTOUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-29(2)9-10-30(3)36(32,33)24-8-7-18(12-22(24)34-4)20-14-26-15-21(28-20)23-13-19(16-35-23)27-25(31)11-17-5-6-17/h7-8,12-17H,5-6,9-11H2,1-4H3,(H,27,31).
What are the key properties of 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide?
2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide has a molecular weight of 529.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5-[6-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3-methoxyphenyl]pyrazin-2-yl]thiophen-3-yl]acetamide is sourced from PubChem (CID 170178181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).