(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

C18H20N2O2S — CID 96539220

IUPAC(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1nc2c(s1)[C@H](N(C)C(=O)[C@H]1COc3ccccc31)CCC2
InChIInChI=1S/C18H20N2O2S/c1-11-19-14-7-5-8-15(17(14)23-11)20(2)18(21)13-10-22-16-9-4-3-6-12(13)16/h3-4,6,9,13,15H,5,7-8,10H2,1-2H3/t13-,15+/m0/s1
InChIKeyRFHZWWXYRYFRNK-DZGCQCFKSA-N
MW328.44 g/mol
LogP3.46
Rot. Bonds2

About (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 96539220) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID96539220
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1nc2c(s1)[C@H](N(C)C(=O)[C@H]1COc3ccccc31)CCC2
InChIInChI=1S/C18H20N2O2S/c1-11-19-14-7-5-8-15(17(14)23-11)20(2)18(21)13-10-22-16-9-4-3-6-12(13)16/h3-4,6,9,13,15H,5,7-8,10H2,1-2H3/t13-,15+/m0/s1
InChIKeyRFHZWWXYRYFRNK-DZGCQCFKSA-N
XLogP3.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 96539220) is (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is Cc1nc2c(s1)[C@H](N(C)C(=O)[C@H]1COc3ccccc31)CCC2.
What is the InChIKey of (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is RFHZWWXYRYFRNK-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-11-19-14-7-5-8-15(17(14)23-11)20(2)18(21)13-10-22-16-9-4-3-6-12(13)16/h3-4,6,9,13,15H,5,7-8,10H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 96539220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).