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

C21H22N2O3S2 — CID 8702978

IUPAC3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)c1
InChIInChI=1S/C21H22N2O3S2/c1-25-15-7-3-6-14(12-15)20(24)23(13-16-8-5-11-26-16)21-22-19-17(27-2)9-4-10-18(19)28-21/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyFNRRVOOUPUXTRR-INIZCTEOSA-N
MW414.55 g/mol
LogP4.85
Rot. Bonds6

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

3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 8702978) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID8702978
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)c1
InChIInChI=1S/C21H22N2O3S2/c1-25-15-7-3-6-14(12-15)20(24)23(13-16-8-5-11-26-16)21-22-19-17(27-2)9-4-10-18(19)28-21/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyFNRRVOOUPUXTRR-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

4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702981
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
3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989819
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 44948384
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 40966618
2,3-dimethoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938823
2-(2,5-dimethylphenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989690
N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 43989852
(E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44948392

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 8702978) is 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1cccc(C(=O)N(C[C@@H]2CCCO2)c2nc3c(SC)cccc3s2)c1.
What is the InChIKey of 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is FNRRVOOUPUXTRR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-25-15-7-3-6-14(12-15)20(24)23(13-16-8-5-11-26-16)21-22-19-17(27-2)9-4-10-18(19)28-21/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-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 3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 8702978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).