N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide

C21H25N3O2S2 — CID 121108365

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N3O2S2/c25-28(26,15-12-17-6-2-1-3-7-17)22-16-18-10-13-24(14-11-18)21-23-19-8-4-5-9-20(19)27-21/h1-9,18,22H,10-16H2
InChIKeyRQNOGLJFYXTILK-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.67
Rot. Bonds7

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide (PubChem CID 121108365) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
PubChem CID121108365
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
SMILESO=S(=O)(CCc1ccccc1)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N3O2S2/c25-28(26,15-12-17-6-2-1-3-7-17)22-16-18-10-13-24(14-11-18)21-23-19-8-4-5-9-20(19)27-21/h1-9,18,22H,10-16H2
InChIKeyRQNOGLJFYXTILK-UHFFFAOYSA-N
XLogP3.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 121108399
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121108415
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-ethylthiophene-2-sulfonamide
CID 121108373
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 121108371
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-propylbenzamide
CID 121109224
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine
CID 19749640
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide (CID 121108365) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide is O=S(=O)(CCc1ccccc1)NCC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide?
The InChIKey is RQNOGLJFYXTILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c25-28(26,15-12-17-6-2-1-3-7-17)22-16-18-10-13-24(14-11-18)21-23-19-8-4-5-9-20(19)27-21/h1-9,18,22H,10-16H2.
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide has a molecular weight of 415.58 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 121108365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).