3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide

C13H23Br2N3OS — CID 70352870

IUPAC3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide
SMILESBr.Br.NC1Sc2ccccc2N1CC1CCNCC1.O
InChIInChI=1S/C13H19N3S.2BrH.H2O/c14-13-16(9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)17-13;;;/h1-4,10,13,15H,5-9,14H2;2*1H;1H2
InChIKeyHSVMCUYGNOLVAW-UHFFFAOYSA-N
MW429.22 g/mol
LogP2.17
Rot. Bonds2

About 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide

3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide (PubChem CID 70352870) has the molecular formula C13H23Br2N3OS and a molecular weight of 429.22 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide.

Molecular Properties

Compound Name3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide
PubChem CID70352870
Molecular FormulaC13H23Br2N3OS
Molecular Weight429.22 g/mol
Exact Mass426.99
IUPAC Name3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide
SMILESBr.Br.NC1Sc2ccccc2N1CC1CCNCC1.O
InChIInChI=1S/C13H19N3S.2BrH.H2O/c14-13-16(9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)17-13;;;/h1-4,10,13,15H,5-9,14H2;2*1H;1H2
InChIKeyHSVMCUYGNOLVAW-UHFFFAOYSA-N
XLogP2.17
TPSA72.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
2,3-Dihydro-1,3-benzothiazol-2-amine
CID 14118883
1'-Methylspiro[benzothiazole-2(3H),4'-piperidine]
CID 2826310
Benzothiazoline, 2-amino-3-methyl-(8CI)
CID 13134265
Tetrahydropyrimido[2,1-b]benzothiazole
CID 70586866
N-cyclohexyl-amino-benzthiazole
CID 90780251
3-[(4-Methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione
CID 822650
6-Fluoro-3-(piperidin-4-ylmethyl)-1,3-benzothiazol-2-imine
CID 17797635
6-Fluoro-3-(piperidin-4-ylmethyl)-1,3-benzothiazol-2-one
CID 17797679
3-[4-(2,3-Dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine
CID 166963398
N-piperazinyl 2-aminobenzothiazole
CID 167530438
3-(Piperidin-4-ylmethyl)-1,3-benzothiazol-2-imine
CID 17797615

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide?
The IUPAC name of 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide (CID 70352870) is 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide.
What is the SMILES notation for 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide?
The canonical SMILES for 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide is Br.Br.NC1Sc2ccccc2N1CC1CCNCC1.O.
What is the InChIKey of 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide?
The InChIKey is HSVMCUYGNOLVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S.2BrH.H2O/c14-13-16(9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)17-13;;;/h1-4,10,13,15H,5-9,14H2;2*1H;1H2.
What are the key properties of 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide?
3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide has a molecular weight of 429.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethyl)-2H-1,3-benzothiazol-2-amine;hydrate;dihydrobromide is sourced from PubChem (CID 70352870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).