N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

C19H28ClN3O2S — CID 18583489

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
SMILESCCCC(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-4-5-18(23)22(7-6-21-8-10-24-11-9-21)19-20-16-12-14(2)15(3)13-17(16)25-19;/h12-13H,4-11H2,1-3H3;1H
InChIKeyPEIJCHVWUYYDAW-UHFFFAOYSA-N
MW397.97 g/mol
LogP3.80
Rot. Bonds6

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (PubChem CID 18583489) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
PubChem CID18583489
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
SMILESCCCC(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-4-5-18(23)22(7-6-21-8-10-24-11-9-21)19-20-16-12-14(2)15(3)13-17(16)25-19;/h12-13H,4-11H2,1-3H3;1H
InChIKeyPEIJCHVWUYYDAW-UHFFFAOYSA-N
XLogP3.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (CID 18583489) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is CCCC(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1.Cl.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
The InChIKey is PEIJCHVWUYYDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.ClH/c1-4-5-18(23)22(7-6-21-8-10-24-11-9-21)19-20-16-12-14(2)15(3)13-17(16)25-19;/h12-13H,4-11H2,1-3H3;1H.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride has a molecular weight of 397.97 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is sourced from PubChem (CID 18583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).