4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide

C19H21N3O3S2 — CID 10309732

IUPAC4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C(=O)NCCc3ccsc3)nc12
InChIInChI=1S/C19H21N3O3S2/c1-24-15-3-2-14(22-7-9-25-10-8-22)17-16(15)21-19(27-17)18(23)20-6-4-13-5-11-26-12-13/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,23)
InChIKeyVMAWDNPJQKXCBY-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.18
Rot. Bonds6

About 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide

4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 10309732) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID10309732
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C(=O)NCCc3ccsc3)nc12
InChIInChI=1S/C19H21N3O3S2/c1-24-15-3-2-14(22-7-9-25-10-8-22)17-16(15)21-19(27-17)18(23)20-6-4-13-5-11-26-12-13/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,23)
InChIKeyVMAWDNPJQKXCBY-UHFFFAOYSA-N
XLogP3.18
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl) N-(2-thiophen-3-ylethyl)carbamate
CID 69291365
4-methoxy-7-morpholin-4-yl-N-(2-oxo-2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 21137057
4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide
CID 21137051
4-methoxy-7-morpholin-4-yl-N-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
CID 21137064
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206
methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
CID 175024604
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
2-(methoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 11553490
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide
CID 67563047

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide (CID 10309732) is 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide is COc1ccc(N2CCOCC2)c2sc(C(=O)NCCc3ccsc3)nc12.
What is the InChIKey of 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is VMAWDNPJQKXCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-24-15-3-2-14(22-7-9-25-10-8-22)17-16(15)21-19(27-17)18(23)20-6-4-13-5-11-26-12-13/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,23).
What are the key properties of 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide?
4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-morpholin-4-yl-N-(2-thiophen-3-ylethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 10309732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).