N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide

C33H41N3O3S — CID 153485862

IUPACN-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cc(C5CC5)ns4)c3)CC2O)nc1C
InChIInChI=1S/C33H41N3O3S/c1-20-30(39-2)16-15-27(34-20)26-14-13-25(18-29(26)37)32(35-33(38)22-7-4-3-5-8-22)24-10-6-9-23(17-24)31-19-28(36-40-31)21-11-12-21/h6,9-10,15-17,19,21-22,25-26,29,32,37H,3-5,7-8,11-14,18H2,1-2H3,(H,35,38)
InChIKeyZBOGHJGYWKHKSE-UHFFFAOYSA-N
MW559.78 g/mol
LogP7.08
Rot. Bonds8

About N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide

N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 153485862) has the molecular formula C33H41N3O3S and a molecular weight of 559.78 g/mol. Its IUPAC name is N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
PubChem CID153485862
Molecular FormulaC33H41N3O3S
Molecular Weight559.78 g/mol
Exact Mass559.29
IUPAC NameN-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cc(C5CC5)ns4)c3)CC2O)nc1C
InChIInChI=1S/C33H41N3O3S/c1-20-30(39-2)16-15-27(34-20)26-14-13-25(18-29(26)37)32(35-33(38)22-7-4-3-5-8-22)24-10-6-9-23(17-24)31-19-28(36-40-31)21-11-12-21/h6,9-10,15-17,19,21-22,25-26,29,32,37H,3-5,7-8,11-14,18H2,1-2H3,(H,35,38)
InChIKeyZBOGHJGYWKHKSE-UHFFFAOYSA-N
XLogP7.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485801
N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485807
methyl N-[4-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]carbamate
CID 164711006
N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485825
N-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[3-[[2-(1H-imidazol-2-yl)acetyl]amino]-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 164710966
N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide
CID 153485874
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 3590296
propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate
CID 162781250
N-[[3-[[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-(2-hydroxyacetyl)amino]methyl]-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 164710947
N-[(R)-cyclohexyl(phenyl)methyl]cyclobutanecarboxamide
CID 39025533
N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 174098545
3-acetamido-N-[(S)-(3-chlorophenyl)-cyclopentylmethyl]cyclohexane-1-carboxamide
CID 170578738

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide (CID 153485862) is N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cc(C5CC5)ns4)c3)CC2O)nc1C.
What is the InChIKey of N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The InChIKey is ZBOGHJGYWKHKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3S/c1-20-30(39-2)16-15-27(34-20)26-14-13-25(18-29(26)37)32(35-33(38)22-7-4-3-5-8-22)24-10-6-9-23(17-24)31-19-28(36-40-31)21-11-12-21/h6,9-10,15-17,19,21-22,25-26,29,32,37H,3-5,7-8,11-14,18H2,1-2H3,(H,35,38).
What are the key properties of N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?
N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 559.78 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 153485862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).