N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide

C22H30ClN3O3S — CID 141249249

IUPACN-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1CCN1CCCCC1O
InChIInChI=1S/C22H30ClN3O3S/c1-22(2,3)18-14-26(12-11-25-10-6-5-7-19(25)27)21(30-18)24-20(28)16-13-15(23)8-9-17(16)29-4/h8-9,13-14,19,27H,5-7,10-12H2,1-4H3/b24-21+
InChIKeyXNGHPYKDMRZHOA-DARPEHSRSA-N
MW452.02 g/mol
LogP4.05
Rot. Bonds5

About N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide

N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide (PubChem CID 141249249) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
PubChem CID141249249
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC NameN-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1CCN1CCCCC1O
InChIInChI=1S/C22H30ClN3O3S/c1-22(2,3)18-14-26(12-11-25-10-6-5-7-19(25)27)21(30-18)24-20(28)16-13-15(23)8-9-17(16)29-4/h8-9,13-14,19,27H,5-7,10-12H2,1-4H3/b24-21+
InChIKeyXNGHPYKDMRZHOA-DARPEHSRSA-N
XLogP4.05
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68624084
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943
5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899436
N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170800
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
CID 68623194
5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
5-chloro-N-[3-(1,3-dioxol-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 141240164
N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170229
N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170023
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
5-chloro-N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 126205417

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide (CID 141249249) is N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1CCN1CCCCC1O.
What is the InChIKey of N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The InChIKey is XNGHPYKDMRZHOA-DARPEHSRSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c1-22(2,3)18-14-26(12-11-25-10-6-5-7-19(25)27)21(30-18)24-20(28)16-13-15(23)8-9-17(16)29-4/h8-9,13-14,19,27H,5-7,10-12H2,1-4H3/b24-21+.
What are the key properties of N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide has a molecular weight of 452.02 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 141249249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).