2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C24H27N3O3S — CID 151129261

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)N(Cc3ccc[nH]3)c3nc4c(s3)CCCC4)c2O1
InChIInChI=1S/C24H27N3O3S/c1-24(2)13-16-7-5-10-19(22(16)30-24)29-15-21(28)27(14-17-8-6-12-25-17)23-26-18-9-3-4-11-20(18)31-23/h5-8,10,12,25H,3-4,9,11,13-15H2,1-2H3
InChIKeyMTVVZAQGGNGXPL-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.68
Rot. Bonds6

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 151129261) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID151129261
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)N(Cc3ccc[nH]3)c3nc4c(s3)CCCC4)c2O1
InChIInChI=1S/C24H27N3O3S/c1-24(2)13-16-7-5-10-19(22(16)30-24)29-15-21(28)27(14-17-8-6-12-25-17)23-26-18-9-3-4-11-20(18)31-23/h5-8,10,12,25H,3-4,9,11,13-15H2,1-2H3
InChIKeyMTVVZAQGGNGXPL-UHFFFAOYSA-N
XLogP4.68
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 147193830
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methyl-1,3-thiazol-2-yl)-N-(pyrimidin-2-ylmethyl)acetamide
CID 149465209
2-(2-methoxyphenoxy)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 52892901
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethyl-N-phenylacetamide
CID 8551594
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(5-methyl-2-pyridinyl)-N-[(5-methyl-2-pyridinyl)methyl]acetamide
CID 147799726
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 166506910
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-bis(2-methylpropyl)acetamide
CID 8551074
N-cyclopropyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 55412313
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide;3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;2-(1H-indol-4-yloxy)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide;N-methyl-2-[(2-methyl-1H-indol-4-yl)oxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 167683232
N-(6-chloropyridazin-3-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylacetamide
CID 151909001
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid
CID 77005442

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 151129261) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC1(C)Cc2cccc(OCC(=O)N(Cc3ccc[nH]3)c3nc4c(s3)CCCC4)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MTVVZAQGGNGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-24(2)13-16-7-5-10-19(22(16)30-24)29-15-21(28)27(14-17-8-6-12-25-17)23-26-18-9-3-4-11-20(18)31-23/h5-8,10,12,25H,3-4,9,11,13-15H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1H-pyrrol-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 151129261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).