1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride

C18H28ClN3O2S2 — CID 119978362

IUPAC1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)CC1.Cl
InChIInChI=1S/C18H27N3O2S2.ClH/c1-18(2,3)17-20-15-6-5-14(11-16(15)24-17)25(22,23)21-9-7-13(8-10-21)12-19-4;/h5-6,11,13,19H,7-10,12H2,1-4H3;1H
InChIKeyYSCSYSYSBNPHPA-UHFFFAOYSA-N
MW418.03 g/mol
LogP3.64
Rot. Bonds4

About 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride

1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119978362) has the molecular formula C18H28ClN3O2S2 and a molecular weight of 418.03 g/mol. Its IUPAC name is 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
PubChem CID119978362
Molecular FormulaC18H28ClN3O2S2
Molecular Weight418.03 g/mol
Exact Mass417.13
IUPAC Name1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)CC1.Cl
InChIInChI=1S/C18H27N3O2S2.ClH/c1-18(2,3)17-20-15-6-5-14(11-16(15)24-17)25(22,23)21-9-7-13(8-10-21)12-19-4;/h5-6,11,13,19H,7-10,12H2,1-4H3;1H
InChIKeyYSCSYSYSBNPHPA-UHFFFAOYSA-N
XLogP3.64
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.03
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride with MolForge

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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]ethanamine
CID 119974932
[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-(6-bromonaphthalen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 120709764
N-methyl-1-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119978069
N-methyl-1-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]methanamine;hydrochloride
CID 120709736
N,2-dimethyl-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 120875001
1-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978268
N,N,2-trimethyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylaniline;hydrochloride
CID 119978372
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione
CID 119978462

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride (CID 119978362) is 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2ccc3nc(C(C)(C)C)sc3c2)CC1.Cl.
What is the InChIKey of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is YSCSYSYSBNPHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S2.ClH/c1-18(2,3)17-20-15-6-5-14(11-16(15)24-17)25(22,23)21-9-7-13(8-10-21)12-19-4;/h5-6,11,13,19H,7-10,12H2,1-4H3;1H.
What are the key properties of 1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 418.03 g/mol, XLogP of 3.64, 4 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]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119978362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).