N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide

C20H22N2O3S2 — CID 41086596

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nc3c(OC)ccc(C)c3s2)cc1
InChIInChI=1S/C20H22N2O3S2/c1-13-6-11-16(25-3)18-19(13)27-20(22-18)21-17(23)5-4-12-26-15-9-7-14(24-2)8-10-15/h6-11H,4-5,12H2,1-3H3,(H,21,22,23)
InChIKeyCGLKDXAONXVRQA-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.13
Rot. Bonds8

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 41086596) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID41086596
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nc3c(OC)ccc(C)c3s2)cc1
InChIInChI=1S/C20H22N2O3S2/c1-13-6-11-16(25-3)18-19(13)27-20(22-18)21-17(23)5-4-12-26-15-9-7-14(24-2)8-10-15/h6-11H,4-5,12H2,1-3H3,(H,21,22,23)
InChIKeyCGLKDXAONXVRQA-UHFFFAOYSA-N
XLogP5.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325364
2-(4-ethoxyphenoxy)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43988981
4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938521
2-(4-ethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16824377
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325125
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 18585602
3-(4-methoxyphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 51277676
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254756
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085597
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 2150728
1-(4-ethoxyphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081028
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937574

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide (CID 41086596) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide is COc1ccc(SCCCC(=O)Nc2nc3c(OC)ccc(C)c3s2)cc1.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is CGLKDXAONXVRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13-6-11-16(25-3)18-19(13)27-20(22-18)21-17(23)5-4-12-26-15-9-7-14(24-2)8-10-15/h6-11H,4-5,12H2,1-3H3,(H,21,22,23).
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 402.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 41086596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).