1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine

C18H27N3O2S2 — CID 119974932

IUPAC1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)CC1
InChIInChI=1S/C18H27N3O2S2/c1-12(19)13-7-9-21(10-8-13)25(22,23)14-5-6-15-16(11-14)24-17(20-15)18(2,3)4/h5-6,11-13H,7-10,19H2,1-4H3
InChIKeyTUOUOHBGORNASO-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.34
Rot. Bonds3

About 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine

1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine (PubChem CID 119974932) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
PubChem CID119974932
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)CC1
InChIInChI=1S/C18H27N3O2S2/c1-12(19)13-7-9-21(10-8-13)25(22,23)14-5-6-15-16(11-14)24-17(20-15)18(2,3)4/h5-6,11-13H,7-10,19H2,1-4H3
InChIKeyTUOUOHBGORNASO-UHFFFAOYSA-N
XLogP3.34
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972101
1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978362
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777762
2-tert-butyl-6-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1,3-benzothiazole;hydrochloride
CID 120719372
1-[1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974927
1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974631
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975104
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975061
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide
CID 63597099
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine (CID 119974932) is 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)CC1.
What is the InChIKey of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine?
The InChIKey is TUOUOHBGORNASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-12(19)13-7-9-21(10-8-13)25(22,23)14-5-6-15-16(11-14)24-17(20-15)18(2,3)4/h5-6,11-13H,7-10,19H2,1-4H3.
What are the key properties of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine?
1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine has a molecular weight of 381.57 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 119974932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).