N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide

C33H43N3O2S — CID 142431205

IUPACN-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4cnc(C(C)C)s4)ccn3)CC2)cc1C
InChIInChI=1S/C33H43N3O2S/c1-22(2)32-35-20-30(39-32)28-16-17-34-31(19-28)36(33(37)26-8-6-5-7-9-26)21-24-10-12-25(13-11-24)27-14-15-29(38-4)23(3)18-27/h14-20,22,24-26H,5-13,21H2,1-4H3
InChIKeyMDYSLNMMWUBDBP-UHFFFAOYSA-N
MW545.79 g/mol
LogP8.53
Rot. Bonds8

About N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide

N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide (PubChem CID 142431205) has the molecular formula C33H43N3O2S and a molecular weight of 545.79 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide
PubChem CID142431205
Molecular FormulaC33H43N3O2S
Molecular Weight545.79 g/mol
Exact Mass545.31
IUPAC NameN-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4cnc(C(C)C)s4)ccn3)CC2)cc1C
InChIInChI=1S/C33H43N3O2S/c1-22(2)32-35-20-30(39-32)28-16-17-34-31(19-28)36(33(37)26-8-6-5-7-9-26)21-24-10-12-25(13-11-24)27-14-15-29(38-4)23(3)18-27/h14-20,22,24-26H,5-13,21H2,1-4H3
InChIKeyMDYSLNMMWUBDBP-UHFFFAOYSA-N
XLogP8.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide (CID 142431205) is N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cc(-c4cnc(C(C)C)s4)ccn3)CC2)cc1C.
What is the InChIKey of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide?
The InChIKey is MDYSLNMMWUBDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O2S/c1-22(2)32-35-20-30(39-32)28-16-17-34-31(19-28)36(33(37)26-8-6-5-7-9-26)21-24-10-12-25(13-11-24)27-14-15-29(38-4)23(3)18-27/h14-20,22,24-26H,5-13,21H2,1-4H3.
What are the key properties of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide?
N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide has a molecular weight of 545.79 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 142431205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).