3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C26H32N2O3S — CID 43989819

IUPAC3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)c1
InChIInChI=1S/C26H32N2O3S/c1-4-5-14-30-20-10-6-9-19(16-20)25(29)28(17-21-11-8-15-31-21)26-27-24-22(18(2)3)12-7-13-23(24)32-26/h6-7,9-10,12-13,16,18,21H,4-5,8,11,14-15,17H2,1-3H3
InChIKeyNQEYYNXFMAYUCN-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.42
Rot. Bonds9

About 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43989819) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43989819
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)c1
InChIInChI=1S/C26H32N2O3S/c1-4-5-14-30-20-10-6-9-19(16-20)25(29)28(17-21-11-8-15-31-21)26-27-24-22(18(2)3)12-7-13-23(24)32-26/h6-7,9-10,12-13,16,18,21H,4-5,8,11,14-15,17H2,1-3H3
InChIKeyNQEYYNXFMAYUCN-UHFFFAOYSA-N
XLogP6.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989919
N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 43989852
3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987656
3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702978
2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938822
2,3-dimethoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938823
2-ethylsulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938836
N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938809
2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938857
4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702981
3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide
CID 43989816
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 43989819) is 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)c1.
What is the InChIKey of 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is NQEYYNXFMAYUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-4-5-14-30-20-10-6-9-19(16-20)25(29)28(17-21-11-8-15-31-21)26-27-24-22(18(2)3)12-7-13-23(24)32-26/h6-7,9-10,12-13,16,18,21H,4-5,8,11,14-15,17H2,1-3H3.
What are the key properties of 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 452.62 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43989819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).