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

C28H30N2O2S — CID 43989919

IUPACN-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)c1
InChIInChI=1S/C28H30N2O2S/c1-4-5-17-32-23-14-9-13-22(18-23)27(31)30(19-21-11-7-6-8-12-21)28-29-26-24(20(2)3)15-10-16-25(26)33-28/h6-16,18,20H,4-5,17,19H2,1-3H3
InChIKeyCSRCPOQIZMRJMM-UHFFFAOYSA-N
MW458.63 g/mol
LogP7.45
Rot. Bonds9

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

N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43989919) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43989919
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC NameN-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)c1
InChIInChI=1S/C28H30N2O2S/c1-4-5-17-32-23-14-9-13-22(18-23)27(31)30(19-21-11-7-6-8-12-21)28-29-26-24(20(2)3)15-10-16-25(26)33-28/h6-16,18,20H,4-5,17,19H2,1-3H3
InChIKeyCSRCPOQIZMRJMM-UHFFFAOYSA-N
XLogP7.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987656
4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965774
3-butoxy-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989819
3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983448
N-benzyl-4-methyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989882
N-benzyl-4-(difluoromethoxy)-3-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 2452849
N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16841720
N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939048
3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939233
N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 43989979
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16939049

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 43989919) is N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)c1.
What is the InChIKey of N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CSRCPOQIZMRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-4-5-17-32-23-14-9-13-22(18-23)27(31)30(19-21-11-7-6-8-12-21)28-29-26-24(20(2)3)15-10-16-25(26)33-28/h6-16,18,20H,4-5,17,19H2,1-3H3.
What are the key properties of N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 458.63 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43989919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).