4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C21H28N2O3S — CID 3408035

IUPAC4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C21H28N2O3S/c1-3-4-5-8-13-26-17-12-11-15(14-18(17)25-2)20(24)23-21-22-16-9-6-7-10-19(16)27-21/h11-12,14H,3-10,13H2,1-2H3,(H,22,23,24)
InChIKeyLYZMVBMHOVRGDL-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.24
Rot. Bonds9

About 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3408035) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID3408035
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C21H28N2O3S/c1-3-4-5-8-13-26-17-12-11-15(14-18(17)25-2)20(24)23-21-22-16-9-6-7-10-19(16)27-21/h11-12,14H,3-10,13H2,1-2H3,(H,22,23,24)
InChIKeyLYZMVBMHOVRGDL-UHFFFAOYSA-N
XLogP5.24
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55360863
3,4-dimethoxy-N-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 44976267
3,4-diethoxy-N-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]benzamide
CID 18230016
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
4-hexoxy-3-methoxy-N-pyridin-4-ylbenzamide
CID 60589873
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195
4-butoxy-3-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 2666591
3-ethylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7578763
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
4-(3-methylbutoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5184073

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 3408035) is 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CCCCCCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1OC.
What is the InChIKey of 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is LYZMVBMHOVRGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-3-4-5-8-13-26-17-12-11-15(14-18(17)25-2)20(24)23-21-22-16-9-6-7-10-19(16)27-21/h11-12,14H,3-10,13H2,1-2H3,(H,22,23,24).
What are the key properties of 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 388.53 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3408035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).