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

C25H28N2O3S — CID 26348440

IUPAC(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)[C@H]1CCOC(C)(C)C1)C2
InChIInChI=1S/C25H28N2O3S/c1-15-10-17-12-18(14-26-23(28)16-8-9-29-25(2,3)13-16)30-22(17)19(11-15)24-27-20-6-4-5-7-21(20)31-24/h4-7,10-11,16,18H,8-9,12-14H2,1-3H3,(H,26,28)/t16-,18+/m0/s1
InChIKeyPGPOYSKOQIMXRJ-FUHWJXTLSA-N
MW436.58 g/mol
LogP4.90
Rot. Bonds4

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

(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 26348440) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID26348440
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)[C@H]1CCOC(C)(C)C1)C2
InChIInChI=1S/C25H28N2O3S/c1-15-10-17-12-18(14-26-23(28)16-8-9-29-25(2,3)13-16)30-22(17)19(11-15)24-27-20-6-4-5-7-21(20)31-24/h4-7,10-11,16,18H,8-9,12-14H2,1-3H3,(H,26,28)/t16-,18+/m0/s1
InChIKeyPGPOYSKOQIMXRJ-FUHWJXTLSA-N
XLogP4.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 42273851
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45186146
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]-4-methylthiadiazole-5-carboxamide
CID 45167164
[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 118759021
2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 45192660
(3S)-N-[[(2R)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 26353536
(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 26274792
2-cyclopropyl-N-[[(2R)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26351632
4-methyl-N-[(5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentanamide
CID 45230098
(2R)-N-[[(2S)-5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-2-carboxamide
CID 42407934
N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
CID 42371570

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of (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) is (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide is Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)[C@H]1CCOC(C)(C)C1)C2.
What is the InChIKey of (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is PGPOYSKOQIMXRJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-15-10-17-12-18(14-26-23(28)16-8-9-29-25(2,3)13-16)30-22(17)19(11-15)24-27-20-6-4-5-7-21(20)31-24/h4-7,10-11,16,18H,8-9,12-14H2,1-3H3,(H,26,28)/t16-,18+/m0/s1.
What are the key properties of (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 26348440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).