N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide

C24H29N3O3S — CID 166185334

IUPACN'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCc2nc3ccccc3s2)c(OC(C)CC(C)C)c1
InChIInChI=1S/C24H29N3O3S/c1-15(2)11-17(4)30-20-12-16(3)9-10-18(20)13-25-23(28)24(29)26-14-22-27-19-7-5-6-8-21(19)31-22/h5-10,12,15,17H,11,13-14H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyUHIKIVCSBIJGTG-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.35
Rot. Bonds8

About N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide

N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide (PubChem CID 166185334) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide
PubChem CID166185334
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCc2nc3ccccc3s2)c(OC(C)CC(C)C)c1
InChIInChI=1S/C24H29N3O3S/c1-15(2)11-17(4)30-20-12-16(3)9-10-18(20)13-25-23(28)24(29)26-14-22-27-19-7-5-6-8-21(19)31-22/h5-10,12,15,17H,11,13-14H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyUHIKIVCSBIJGTG-UHFFFAOYSA-N
XLogP4.35
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 38285207
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CID 31100846
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46493869
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide (CID 166185334) is N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCc2nc3ccccc3s2)c(OC(C)CC(C)C)c1.
What is the InChIKey of N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide?
The InChIKey is UHIKIVCSBIJGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-15(2)11-17(4)30-20-12-16(3)9-10-18(20)13-25-23(28)24(29)26-14-22-27-19-7-5-6-8-21(19)31-22/h5-10,12,15,17H,11,13-14H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide?
N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide has a molecular weight of 439.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-ylmethyl)-N-[[4-methyl-2-(4-methylpentan-2-yloxy)phenyl]methyl]oxamide is sourced from PubChem (CID 166185334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).