5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid

C33H36N4O4S — CID 72547095

IUPAC5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)OCn3c-4nc4ccccc43)sc2C(=O)O)C2CCN(C)CC2)CC1
InChIInChI=1S/C33H36N4O4S/c1-20-7-9-21(10-8-20)32(38)37(23-13-15-35(2)16-14-23)27-18-29(42-30(27)33(39)40)22-11-12-24-28(17-22)41-19-36-26-6-4-3-5-25(26)34-31(24)36/h3-6,11-12,17-18,20-21,23H,7-10,13-16,19H2,1-2H3,(H,39,40)
InChIKeyNZYJUHLMCMYYJS-UHFFFAOYSA-N
MW584.74 g/mol
LogP6.73
Rot. Bonds5

About 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid

5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 72547095) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID72547095
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC Name5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)OCn3c-4nc4ccccc43)sc2C(=O)O)C2CCN(C)CC2)CC1
InChIInChI=1S/C33H36N4O4S/c1-20-7-9-21(10-8-20)32(38)37(23-13-15-35(2)16-14-23)27-18-29(42-30(27)33(39)40)22-11-12-24-28(17-22)41-19-36-26-6-4-3-5-25(26)34-31(24)36/h3-6,11-12,17-18,20-21,23H,7-10,13-16,19H2,1-2H3,(H,39,40)
InChIKeyNZYJUHLMCMYYJS-UHFFFAOYSA-N
XLogP6.73
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
CID 72547343
3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
CID 72544912
5-(11-hydroxy-6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 163740646
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 72544006
CID 59752348
CID 59752348
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
CID 59752311
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10100367
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
CID 59752385
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427

Frequently Asked Questions

What is the IUPAC name of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid (CID 72547095) is 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)OCn3c-4nc4ccccc43)sc2C(=O)O)C2CCN(C)CC2)CC1.
What is the InChIKey of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is NZYJUHLMCMYYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-20-7-9-21(10-8-20)32(38)37(23-13-15-35(2)16-14-23)27-18-29(42-30(27)33(39)40)22-11-12-24-28(17-22)41-19-36-26-6-4-3-5-25(26)34-31(24)36/h3-6,11-12,17-18,20-21,23H,7-10,13-16,19H2,1-2H3,(H,39,40).
What are the key properties of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid?
5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 584.74 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 72547095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).