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

C22H22N2O2S — CID 42273851

IUPACN-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)C1(C)CC1)C2
InChIInChI=1S/C22H22N2O2S/c1-13-9-14-11-15(12-23-21(25)22(2)7-8-22)26-19(14)16(10-13)20-24-17-5-3-4-6-18(17)27-20/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyRQJBVZNEGMJFEG-OAHLLOKOSA-N
MW378.50 g/mol
LogP4.49
Rot. Bonds4

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

N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 42273851) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID42273851
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC NameN-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)C1(C)CC1)C2
InChIInChI=1S/C22H22N2O2S/c1-13-9-14-11-15(12-23-21(25)22(2)7-8-22)26-19(14)16(10-13)20-24-17-5-3-4-6-18(17)27-20/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyRQJBVZNEGMJFEG-OAHLLOKOSA-N
XLogP4.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45214602
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45186146
(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26348440
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 45167164
[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 118759021
1-methyl-N-[[(2S)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 42434784
4-methyl-N-[(5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentanamide
CID 45230098
2-cyclopropyl-N-[[(2R)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26351632
N-[[(2S)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42484035
methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42372038
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 45230254
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (CID 42273851) is N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)C1(C)CC1)C2.
What is the InChIKey of N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is RQJBVZNEGMJFEG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-13-9-14-11-15(12-23-21(25)22(2)7-8-22)26-19(14)16(10-13)20-24-17-5-3-4-6-18(17)27-20/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 42273851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).