4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide

C30H35N3O2S — CID 58772243

IUPAC4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3nccs3)cc2)cc1C1CCN(C2CC3CCC(C3)C2)CC1
InChIInChI=1S/C30H35N3O2S/c1-35-28-9-8-25(22-4-6-24(7-5-22)29(34)32-30-31-12-15-36-30)19-27(28)23-10-13-33(14-11-23)26-17-20-2-3-21(16-20)18-26/h4-9,12,15,19-21,23,26H,2-3,10-11,13-14,16-18H2,1H3,(H,31,32,34)
InChIKeyVBZZNZPPLOLEMK-UHFFFAOYSA-N
MW501.70 g/mol
LogP6.83
Rot. Bonds6

About 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide

4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 58772243) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID58772243
Molecular FormulaC30H35N3O2S
Molecular Weight501.70 g/mol
Exact Mass501.24
IUPAC Name4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3nccs3)cc2)cc1C1CCN(C2CC3CCC(C3)C2)CC1
InChIInChI=1S/C30H35N3O2S/c1-35-28-9-8-25(22-4-6-24(7-5-22)29(34)32-30-31-12-15-36-30)19-27(28)23-10-13-33(14-11-23)26-17-20-2-3-21(16-20)18-26/h4-9,12,15,19-21,23,26H,2-3,10-11,13-14,16-18H2,1H3,(H,31,32,34)
InChIKeyVBZZNZPPLOLEMK-UHFFFAOYSA-N
XLogP6.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide (CID 58772243) is 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide is COc1ccc(-c2ccc(C(=O)Nc3nccs3)cc2)cc1C1CCN(C2CC3CCC(C3)C2)CC1.
What is the InChIKey of 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is VBZZNZPPLOLEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-35-28-9-8-25(22-4-6-24(7-5-22)29(34)32-30-31-12-15-36-30)19-27(28)23-10-13-33(14-11-23)26-17-20-2-3-21(16-20)18-26/h4-9,12,15,19-21,23,26H,2-3,10-11,13-14,16-18H2,1H3,(H,31,32,34).
What are the key properties of 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide?
4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 501.70 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 58772243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).