N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide

C18H19N3O3S2 — CID 86584913

IUPACN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(C)s3)nc12
InChIInChI=1S/C18H19N3O3S2/c1-11-3-6-14(25-11)17(22)20-18-19-15-13(23-2)5-4-12(16(15)26-18)21-7-9-24-10-8-21/h3-6H,7-10H2,1-2H3,(H,19,20,22)
InChIKeyDNTZLELBSLELSU-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.76
Rot. Bonds4

About N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide (PubChem CID 86584913) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
PubChem CID86584913
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(C)s3)nc12
InChIInChI=1S/C18H19N3O3S2/c1-11-3-6-14(25-11)17(22)20-18-19-15-13(23-2)5-4-12(16(15)26-18)21-7-9-24-10-8-21/h3-6H,7-10H2,1-2H3,(H,19,20,22)
InChIKeyDNTZLELBSLELSU-UHFFFAOYSA-N
XLogP3.76
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide (CID 86584913) is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide is COc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(C)s3)nc12.
What is the InChIKey of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide?
The InChIKey is DNTZLELBSLELSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11-3-6-14(25-11)17(22)20-18-19-15-13(23-2)5-4-12(16(15)26-18)21-7-9-24-10-8-21/h3-6H,7-10H2,1-2H3,(H,19,20,22).
What are the key properties of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide?
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 86584913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).