2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate

C28H35N4O5S2- — CID 86635515

IUPAC2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)[O-])C(C)C)CC1.NCCO
InChIInChI=1S/C26H29N3O4S2.C2H7NO/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;3-1-2-4/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);4H,1-3H2/p-1
InChIKeyXTYUQJDWPPFWMH-UHFFFAOYSA-M
MW571.75 g/mol
LogP3.99
Rot. Bonds8

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

2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate (PubChem CID 86635515) has the molecular formula C28H35N4O5S2- and a molecular weight of 571.75 g/mol. Its IUPAC name is 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
PubChem CID86635515
Molecular FormulaC28H35N4O5S2-
Molecular Weight571.75 g/mol
Exact Mass571.21
IUPAC Name2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)[O-])C(C)C)CC1.NCCO
InChIInChI=1S/C26H29N3O4S2.C2H7NO/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;3-1-2-4/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);4H,1-3H2/p-1
InChIKeyXTYUQJDWPPFWMH-UHFFFAOYSA-M
XLogP3.99
TPSA148.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.75
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 25026277
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
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
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
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
3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 118200266
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
2-(dimethylamino)ethyl 3-(1,2,3,4-tetrahydropyridin-4-yl)-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67976735

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
The IUPAC name of 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate (CID 86635515) is 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
The canonical SMILES for 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)[O-])C(C)C)CC1.NCCO.
What is the InChIKey of 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
The InChIKey is XTYUQJDWPPFWMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N3O4S2.C2H7NO/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;3-1-2-4/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);4H,1-3H2/p-1.
What are the key properties of 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate has a molecular weight of 571.75 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 86635515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).