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

C20H21ClN3O2S+ — CID 7622230

IUPACN-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESO=C(c1cccc(Cl)c1)N(CC[NH+]1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C20H20ClN3O2S/c21-16-5-3-4-15(14-16)19(25)24(9-8-23-10-12-26-13-11-23)20-22-17-6-1-2-7-18(17)27-20/h1-7,14H,8-13H2/p+1
InChIKeyQOCHDVTUFQSLFP-UHFFFAOYSA-O
MW402.93 g/mol
LogP2.51
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide (PubChem CID 7622230) has the molecular formula C20H21ClN3O2S+ and a molecular weight of 402.93 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
PubChem CID7622230
Molecular FormulaC20H21ClN3O2S+
Molecular Weight402.93 g/mol
Exact Mass402.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESO=C(c1cccc(Cl)c1)N(CC[NH+]1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C20H20ClN3O2S/c21-16-5-3-4-15(14-16)19(25)24(9-8-23-10-12-26-13-11-23)20-22-17-6-1-2-7-18(17)27-20/h1-7,14H,8-13H2/p+1
InChIKeyQOCHDVTUFQSLFP-UHFFFAOYSA-O
XLogP2.51
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1,3-benzothiazol-2-yl)-3-chloro-N-[3-(dimethylamino)propyl]benzamide
CID 7577445
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622271
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626317
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622695
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 7436713
N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615505
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626312
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622408
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3469844
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide (CID 7622230) is N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide is O=C(c1cccc(Cl)c1)N(CC[NH+]1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The InChIKey is QOCHDVTUFQSLFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN3O2S/c21-16-5-3-4-15(14-16)19(25)24(9-8-23-10-12-26-13-11-23)20-22-17-6-1-2-7-18(17)27-20/h1-7,14H,8-13H2/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide has a molecular weight of 402.93 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide is sourced from PubChem (CID 7622230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).