N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide

C17H23ClN3O2S+ — CID 7622695

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
SMILESCCCC(=O)N(CC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H22ClN3O2S/c1-2-3-16(22)21(7-6-20-8-10-23-11-9-20)17-19-14-5-4-13(18)12-15(14)24-17/h4-5,12H,2-3,6-11H2,1H3/p+1
InChIKeyDJSJBUXOFNAESM-UHFFFAOYSA-O
MW368.91 g/mol
LogP2.00
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide (PubChem CID 7622695) has the molecular formula C17H23ClN3O2S+ and a molecular weight of 368.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
PubChem CID7622695
Molecular FormulaC17H23ClN3O2S+
Molecular Weight368.91 g/mol
Exact Mass368.12
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
SMILESCCCC(=O)N(CC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H22ClN3O2S/c1-2-3-16(22)21(7-6-20-8-10-23-11-9-20)17-19-14-5-4-13(18)12-15(14)24-17/h4-5,12H,2-3,6-11H2,1H3/p+1
InChIKeyDJSJBUXOFNAESM-UHFFFAOYSA-O
XLogP2.00
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622271
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622230
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698505
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7622622
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622224
N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622257
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626312
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
CID 7615509
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622719
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7622655
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626317
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide (CID 7622695) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide is CCCC(=O)N(CC[NH+]1CCOCC1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide?
The InChIKey is DJSJBUXOFNAESM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22ClN3O2S/c1-2-3-16(22)21(7-6-20-8-10-23-11-9-20)17-19-14-5-4-13(18)12-15(14)24-17/h4-5,12H,2-3,6-11H2,1H3/p+1.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide has a molecular weight of 368.91 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide is sourced from PubChem (CID 7622695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).