4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide

C17H21N3O3S2 — CID 2358996

IUPAC4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C17H21N3O3S2/c1-12-9-13(2)11-20(10-12)25(22,23)15-5-3-14(4-6-15)16(21)19-17-18-7-8-24-17/h3-8,12-13H,9-11H2,1-2H3,(H,18,19,21)/t12-,13+
InChIKeyBHJNXLGSWUYDTE-BETUJISGSA-N
MW379.51 g/mol
LogP3.06
Rot. Bonds4

About 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 2358996) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
PubChem CID2358996
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nccs3)cc2)C1
InChIInChI=1S/C17H21N3O3S2/c1-12-9-13(2)11-20(10-12)25(22,23)15-5-3-14(4-6-15)16(21)19-17-18-7-8-24-17/h3-8,12-13H,9-11H2,1-2H3,(H,18,19,21)/t12-,13+
InChIKeyBHJNXLGSWUYDTE-BETUJISGSA-N
XLogP3.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 5207549
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 75815245
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2678127
4-(3-hydroxypiperidin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 122152547
N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7164210
methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 18558965
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 41038013
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4643790
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide (CID 2358996) is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nccs3)cc2)C1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is BHJNXLGSWUYDTE-BETUJISGSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-12-9-13(2)11-20(10-12)25(22,23)15-5-3-14(4-6-15)16(21)19-17-18-7-8-24-17/h3-8,12-13H,9-11H2,1-2H3,(H,18,19,21)/t12-,13+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide?
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 379.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 2358996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).