3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C31H33N3O5S2 — CID 123854515

IUPAC3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2cc(C3=C(C4CCCCC4)CCN(C(=O)C4CCOC4)C3)c(C(=O)O)s2)cc1)c1cscn1
InChIInChI=1S/C31H33N3O5S2/c35-29(26-17-40-18-32-26)33-22-8-6-20(7-9-22)27-14-24(28(41-27)31(37)38)25-15-34(30(36)21-11-13-39-16-21)12-10-23(25)19-4-2-1-3-5-19/h6-9,14,17-19,21H,1-5,10-13,15-16H2,(H,33,35)(H,37,38)
InChIKeyTVJPNJBWZWLQBE-UHFFFAOYSA-N
MW591.76 g/mol
LogP6.42
Rot. Bonds7

About 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 123854515) has the molecular formula C31H33N3O5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID123854515
Molecular FormulaC31H33N3O5S2
Molecular Weight591.76 g/mol
Exact Mass591.19
IUPAC Name3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2cc(C3=C(C4CCCCC4)CCN(C(=O)C4CCOC4)C3)c(C(=O)O)s2)cc1)c1cscn1
InChIInChI=1S/C31H33N3O5S2/c35-29(26-17-40-18-32-26)33-22-8-6-20(7-9-22)27-14-24(28(41-27)31(37)38)25-15-34(30(36)21-11-13-39-16-21)12-10-23(25)19-4-2-1-3-5-19/h6-9,14,17-19,21H,1-5,10-13,15-16H2,(H,33,35)(H,37,38)
InChIKeyTVJPNJBWZWLQBE-UHFFFAOYSA-N
XLogP6.42
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

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
3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 118200266
methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 144601591
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
N-[4-[2-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]-1,3-thiazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 87111091
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 67991139
N-[4-(5-anilino-1H-pyrrol-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 90149631
potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67405237
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(oxolan-3-yl)methanone
CID 126853103
(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[(3S)-oxolan-3-yl]methanone
CID 129348966
N-(oxolan-3-yl)-1,3-thiazole-4-carboxamide
CID 80713032

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 123854515) is 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is O=C(Nc1ccc(-c2cc(C3=C(C4CCCCC4)CCN(C(=O)C4CCOC4)C3)c(C(=O)O)s2)cc1)c1cscn1.
What is the InChIKey of 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is TVJPNJBWZWLQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S2/c35-29(26-17-40-18-32-26)33-22-8-6-20(7-9-22)27-14-24(28(41-27)31(37)38)25-15-34(30(36)21-11-13-39-16-21)12-10-23(25)19-4-2-1-3-5-19/h6-9,14,17-19,21H,1-5,10-13,15-16H2,(H,33,35)(H,37,38).
What are the key properties of 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 591.76 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123854515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).