N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

C26H36ClN3O2S — CID 58457622

IUPACN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCC(C)[C@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)C1NC2=C(CCC=C2)S1
InChIInChI=1S/C26H36ClN3O2S/c1-17(2)21(28-23(31)24-29-20-7-5-6-8-22(20)33-24)15-30-14-13-26(32,25(3,4)16-30)18-9-11-19(27)12-10-18/h5,7,9-12,17,21,24,29,32H,6,8,13-16H2,1-4H3,(H,28,31)/t21-,24?,26-/m0/s1
InChIKeyXQGJLBOTZDSEFR-USOGPTGWSA-N
MW490.11 g/mol
LogP4.62
Rot. Bonds6

About N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 58457622) has the molecular formula C26H36ClN3O2S and a molecular weight of 490.11 g/mol. Its IUPAC name is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
PubChem CID58457622
Molecular FormulaC26H36ClN3O2S
Molecular Weight490.11 g/mol
Exact Mass489.22
IUPAC NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCC(C)[C@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)C1NC2=C(CCC=C2)S1
InChIInChI=1S/C26H36ClN3O2S/c1-17(2)21(28-23(31)24-29-20-7-5-6-8-22(20)33-24)15-30-14-13-26(32,25(3,4)16-30)18-9-11-19(27)12-10-18/h5,7,9-12,17,21,24,29,32H,6,8,13-16H2,1-4H3,(H,28,31)/t21-,24?,26-/m0/s1
InChIKeyXQGJLBOTZDSEFR-USOGPTGWSA-N
XLogP4.62
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.11
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide with MolForge

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Related Compounds

[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
CID 87305176
4-chloro-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-5-oxopentan-2-yl]benzamide
CID 90911582
(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
CID 150828552
3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one
CID 68726700
(1R)-N-[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxocyclopentane-1-carboxamide
CID 87274344
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 67299754
(8R)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
CID 67113808
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310
2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 87598923
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide
CID 163630949
N-[(2S)-3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide
CID 71039157

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (CID 58457622) is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is CC(C)[C@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)C1NC2=C(CCC=C2)S1.
What is the InChIKey of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is XQGJLBOTZDSEFR-USOGPTGWSA-N. The full InChI is InChI=1S/C26H36ClN3O2S/c1-17(2)21(28-23(31)24-29-20-7-5-6-8-22(20)33-24)15-30-14-13-26(32,25(3,4)16-30)18-9-11-19(27)12-10-18/h5,7,9-12,17,21,24,29,32H,6,8,13-16H2,1-4H3,(H,28,31)/t21-,24?,26-/m0/s1.
What are the key properties of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 490.11 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2,3,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 58457622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).