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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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).