4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C21H22N2O3S2 — CID 8702981

IUPAC4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)cc1
InChIInChI=1S/C21H22N2O3S2/c1-25-15-10-8-14(9-11-15)20(24)23(13-16-5-4-12-26-16)21-22-19-17(27-2)6-3-7-18(19)28-21/h3,6-11,16H,4-5,12-13H2,1-2H3/t16-/m0/s1
InChIKeySHLGBDVJVSGCSH-INIZCTEOSA-N
MW414.55 g/mol
LogP4.85
Rot. Bonds6

About 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 8702981) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID8702981
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)cc1
InChIInChI=1S/C21H22N2O3S2/c1-25-15-10-8-14(9-11-15)20(24)23(13-16-5-4-12-26-16)21-22-19-17(27-2)6-3-7-18(19)28-21/h3,6-11,16H,4-5,12-13H2,1-2H3/t16-/m0/s1
InChIKeySHLGBDVJVSGCSH-INIZCTEOSA-N
XLogP4.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702978
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 44948487
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 44948384
N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 43989852
2,3-dimethoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938823
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7830890
N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 40966618
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989819
2-(2,5-dimethylphenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989690
2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938857

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 8702981) is 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)cc1.
What is the InChIKey of 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is SHLGBDVJVSGCSH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-25-15-10-8-14(9-11-15)20(24)23(13-16-5-4-12-26-16)21-22-19-17(27-2)6-3-7-18(19)28-21/h3,6-11,16H,4-5,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 414.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 8702981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).