N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide

C18H19ClN3O2S2+ — CID 7622257

IUPACN-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(CC[NH+]1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C18H18ClN3O2S2/c19-16-6-5-15(25-16)17(23)22(8-7-21-9-11-24-12-10-21)18-20-13-3-1-2-4-14(13)26-18/h1-6H,7-12H2/p+1
InChIKeyLHFNRAJOVSAPFU-UHFFFAOYSA-O
MW408.96 g/mol
LogP2.57
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide

N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide (PubChem CID 7622257) has the molecular formula C18H19ClN3O2S2+ and a molecular weight of 408.96 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
PubChem CID7622257
Molecular FormulaC18H19ClN3O2S2+
Molecular Weight408.96 g/mol
Exact Mass408.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(CC[NH+]1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C18H18ClN3O2S2/c19-16-6-5-15(25-16)17(23)22(8-7-21-9-11-24-12-10-21)18-20-13-3-1-2-4-14(13)26-18/h1-6H,7-12H2/p+1
InChIKeyLHFNRAJOVSAPFU-UHFFFAOYSA-O
XLogP2.57
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622230
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622224
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622271
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622719
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
CID 7615509
N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615505
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 7436713
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622695
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 16805789
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626312
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29070280
5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583130

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide (CID 7622257) is N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide is O=C(c1ccc(Cl)s1)N(CC[NH+]1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide?
The InChIKey is LHFNRAJOVSAPFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O2S2/c19-16-6-5-15(25-16)17(23)22(8-7-21-9-11-24-12-10-21)18-20-13-3-1-2-4-14(13)26-18/h1-6H,7-12H2/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide has a molecular weight of 408.96 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 7622257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).