4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide

C23H24N4O4S — CID 21137051

IUPAC4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C(=O)NCCN3Cc4ccccc4C3=O)nc12
InChIInChI=1S/C23H24N4O4S/c1-30-18-7-6-17(26-10-12-31-13-11-26)20-19(18)25-22(32-20)21(28)24-8-9-27-14-15-4-2-3-5-16(15)23(27)29/h2-7H,8-14H2,1H3,(H,24,28)
InChIKeyKYJNXWBLGMPCSZ-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.53
Rot. Bonds6

About 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide

4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 21137051) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID21137051
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(C(=O)NCCN3Cc4ccccc4C3=O)nc12
InChIInChI=1S/C23H24N4O4S/c1-30-18-7-6-17(26-10-12-31-13-11-26)20-19(18)25-22(32-20)21(28)24-8-9-27-14-15-4-2-3-5-16(15)23(27)29/h2-7H,8-14H2,1H3,(H,24,28)
InChIKeyKYJNXWBLGMPCSZ-UHFFFAOYSA-N
XLogP2.53
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.53
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 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide (CID 21137051) is 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide is COc1ccc(N2CCOCC2)c2sc(C(=O)NCCN3Cc4ccccc4C3=O)nc12.
What is the InChIKey of 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is KYJNXWBLGMPCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-30-18-7-6-17(26-10-12-31-13-11-26)20-19(18)25-22(32-20)21(28)24-8-9-27-14-15-4-2-3-5-16(15)23(27)29/h2-7H,8-14H2,1H3,(H,24,28).
What are the key properties of 4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide?
4-methoxy-7-morpholin-4-yl-N-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.53, 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-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 21137051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).