N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide

C21H23N3O3S2 — CID 41208043

IUPACN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4ncsc4c3)cc2)C1
InChIInChI=1S/C21H23N3O3S2/c1-14-9-15(2)12-24(11-14)29(26,27)18-6-4-17(5-7-18)23-21(25)16-3-8-19-20(10-16)28-13-22-19/h3-8,10,13-15H,9,11-12H2,1-2H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyQCNPEOSLRDCYMT-GJZGRUSLSA-N
MW429.57 g/mol
LogP4.22
Rot. Bonds4

About N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide

N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 41208043) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID41208043
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4ncsc4c3)cc2)C1
InChIInChI=1S/C21H23N3O3S2/c1-14-9-15(2)12-24(11-14)29(26,27)18-6-4-17(5-7-18)23-21(25)16-3-8-19-20(10-16)28-13-22-19/h3-8,10,13-15H,9,11-12H2,1-2H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyQCNPEOSLRDCYMT-GJZGRUSLSA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-6-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16831300
N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
CID 16813997
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
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 75815245
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
CID 41071027
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]furan-3-carboxamide
CID 46647395

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide (CID 41208043) is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4ncsc4c3)cc2)C1.
What is the InChIKey of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is QCNPEOSLRDCYMT-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-9-15(2)12-24(11-14)29(26,27)18-6-4-17(5-7-18)23-21(25)16-3-8-19-20(10-16)28-13-22-19/h3-8,10,13-15H,9,11-12H2,1-2H3,(H,23,25)/t14-,15-/m0/s1.
What are the key properties of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide?
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 41208043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).