2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

C34H32N10O6S3 — CID 123606555

IUPAC2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cnsc1C(=O)Nc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1
InChIInChI=1S/C20H21N5O3S2.C14H11N5O3S/c1-11-8-22-30-16(11)17(26)24-18-15(19(27)28)14(10-29-18)13-9-21-20(23-12(13)2)25-6-4-3-5-7-25;1-19-5-10(17-7-19)12(20)18-13-11(14(21)22)8(6-23-13)9-4-15-2-3-16-9/h8-10H,3-7H2,1-2H3,(H,24,26)(H,27,28);2-7H,1H3,(H,18,20)(H,21,22)
InChIKeyZCNFAKSDFCOSJK-UHFFFAOYSA-N
MW772.89 g/mol
LogP6.11
Rot. Bonds9

About 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 123606555) has the molecular formula C34H32N10O6S3 and a molecular weight of 772.89 g/mol. Its IUPAC name is 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID123606555
Molecular FormulaC34H32N10O6S3
Molecular Weight772.89 g/mol
Exact Mass772.17
IUPAC Name2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cnsc1C(=O)Nc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1
InChIInChI=1S/C20H21N5O3S2.C14H11N5O3S/c1-11-8-22-30-16(11)17(26)24-18-15(19(27)28)14(10-29-18)13-9-21-20(23-12(13)2)25-6-4-3-5-7-25;1-19-5-10(17-7-19)12(20)18-13-11(14(21)22)8(6-23-13)9-4-15-2-3-16-9/h8-10H,3-7H2,1-2H3,(H,24,26)(H,27,28);2-7H,1H3,(H,18,20)(H,21,22)
InChIKeyZCNFAKSDFCOSJK-UHFFFAOYSA-N
XLogP6.11
TPSA218.31 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.89
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[(1-Methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 46185372
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 46185620
4-Pyrazin-2-yl-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 46185624
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 46185881
2-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58191213
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 58337791
4-(4-Methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 58337813
2-[(5-Chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
CID 123546012
2-[(3-Methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 123714153
2-[6-[5-[[4-Carboxy-5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophen-3-yl]carbamoyl]-4-methylthiadiazol-2-ium-2-yl]pyrazin-2-yl]-4-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 123753433
Ethane;2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;pyrazine-2-carbaldehyde
CID 143950080
2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 157173489

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 123606555) is 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cnsc1C(=O)Nc1scc(-c2cnc(N3CCCCC3)nc2C)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1.
What is the InChIKey of 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is ZCNFAKSDFCOSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2.C14H11N5O3S/c1-11-8-22-30-16(11)17(26)24-18-15(19(27)28)14(10-29-18)13-9-21-20(23-12(13)2)25-6-4-3-5-7-25;1-19-5-10(17-7-19)12(20)18-13-11(14(21)22)8(6-23-13)9-4-15-2-3-16-9/h8-10H,3-7H2,1-2H3,(H,24,26)(H,27,28);2-7H,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 772.89 g/mol, XLogP of 6.11, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123606555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).