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

C21H26N2O3S — CID 71934137

IUPAC3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2nc3c(s2)CCCC3)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H26N2O3S/c1-12-18-14(24)10-21(2,3)11-15(18)26-19(12)20(25)22-9-8-17-23-13-6-4-5-7-16(13)27-17/h4-11H2,1-3H3,(H,22,25)
InChIKeyKCJJFBDFHTVCJY-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.05
Rot. Bonds4

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

3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 71934137) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID71934137
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2nc3c(s2)CCCC3)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H26N2O3S/c1-12-18-14(24)10-21(2,3)11-15(18)26-19(12)20(25)22-9-8-17-23-13-6-4-5-7-16(13)27-17/h4-11H2,1-3H3,(H,22,25)
InChIKeyKCJJFBDFHTVCJY-UHFFFAOYSA-N
XLogP4.05
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide (CID 71934137) is 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCc2nc3c(s2)CCCC3)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KCJJFBDFHTVCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-12-18-14(24)10-21(2,3)11-15(18)26-19(12)20(25)22-9-8-17-23-13-6-4-5-7-16(13)27-17/h4-11H2,1-3H3,(H,22,25).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71934137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).