N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C18H25N3O3S2 — CID 165435183

IUPACN-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1CCCN(c2nc3c(S(C)(=O)=O)cccc3s2)C1
InChIInChI=1S/C18H25N3O3S2/c1-18(2,3)20-16(22)12-7-6-10-21(11-12)17-19-15-13(25-17)8-5-9-14(15)26(4,23)24/h5,8-9,12H,6-7,10-11H2,1-4H3,(H,20,22)
InChIKeyZBZOBSHUEDKDJD-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.83
Rot. Bonds3

About N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 165435183) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID165435183
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC NameN-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1CCCN(c2nc3c(S(C)(=O)=O)cccc3s2)C1
InChIInChI=1S/C18H25N3O3S2/c1-18(2,3)20-16(22)12-7-6-10-21(11-12)17-19-15-13(25-17)8-5-9-14(15)26(4,23)24/h5,8-9,12H,6-7,10-11H2,1-4H3,(H,20,22)
InChIKeyZBZOBSHUEDKDJD-UHFFFAOYSA-N
XLogP2.83
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 154883454
(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 163358025
N-tert-butyl-1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 166606098
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16829054
[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354836
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610490
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172900683
N-tert-butyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxamide
CID 166602184
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-3-carboxamide
CID 90610518
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
(3R)-N-tert-butyl-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452556

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 165435183) is N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is CC(C)(C)NC(=O)C1CCCN(c2nc3c(S(C)(=O)=O)cccc3s2)C1.
What is the InChIKey of N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is ZBZOBSHUEDKDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-18(2,3)20-16(22)12-7-6-10-21(11-12)17-19-15-13(25-17)8-5-9-14(15)26(4,23)24/h5,8-9,12H,6-7,10-11H2,1-4H3,(H,20,22).
What are the key properties of N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 165435183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).