(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

C22H23N3O3S — CID 41312650

IUPAC(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@@H]1Oc2c(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)cccc2[C@H]1C
InChIInChI=1S/C22H23N3O3S/c1-13-14(2)28-20-16(13)4-3-5-17(20)21(26)23-15-6-7-18-19(12-15)29-22(24-18)25-8-10-27-11-9-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyIODQVBSCVKPKLK-KBPBESRZSA-N
MW409.51 g/mol
LogP4.27
Rot. Bonds3

About (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 41312650) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID41312650
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@@H]1Oc2c(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)cccc2[C@H]1C
InChIInChI=1S/C22H23N3O3S/c1-13-14(2)28-20-16(13)4-3-5-17(20)21(26)23-15-6-7-18-19(12-15)29-22(24-18)25-8-10-27-11-9-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyIODQVBSCVKPKLK-KBPBESRZSA-N
XLogP4.27
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide (CID 41312650) is (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide is C[C@@H]1Oc2c(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)cccc2[C@H]1C.
What is the InChIKey of (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is IODQVBSCVKPKLK-KBPBESRZSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13-14(2)28-20-16(13)4-3-5-17(20)21(26)23-15-6-7-18-19(12-15)29-22(24-18)25-8-10-27-11-9-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 41312650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).