azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C26H32N4O4S2 — CID 173069717

IUPACazane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)C(C)C)CC1.N
InChIInChI=1S/C26H29N3O4S2.H3N/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)21-12-22(35-23(21)26(32)33)17-8-10-19(11-9-17)28-24(30)20-13-34-14-27-20;/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);1H3
InChIKeyOWBUXIBAOUFEJL-UHFFFAOYSA-N
MW528.70 g/mol
LogP6.55
Rot. Bonds7

About azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 173069717) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Nameazane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID173069717
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC Nameazane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)C(C)C)CC1.N
InChIInChI=1S/C26H29N3O4S2.H3N/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)21-12-22(35-23(21)26(32)33)17-8-10-19(11-9-17)28-24(30)20-13-34-14-27-20;/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);1H3
InChIKeyOWBUXIBAOUFEJL-UHFFFAOYSA-N
XLogP6.55
TPSA134.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67405237
2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 86635515
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 25026277
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 57406816
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 69009891
3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 118200266
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282

Frequently Asked Questions

What is the IUPAC name of azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 173069717) is azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)C(C)C)CC1.N.
What is the InChIKey of azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is OWBUXIBAOUFEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2.H3N/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)21-12-22(35-23(21)26(32)33)17-8-10-19(11-9-17)28-24(30)20-13-34-14-27-20;/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);1H3.
What are the key properties of azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 528.70 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 173069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).