N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

C27H28N2O4S — CID 2449845

IUPACN-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C27H28N2O4S/c1-3-32-21-11-13-22(14-12-21)33-17-7-10-26(30)29(19-20-8-5-4-6-9-20)27-28-24-16-15-23(31-2)18-25(24)34-27/h4-6,8-9,11-16,18H,3,7,10,17,19H2,1-2H3
InChIKeyKIACBYYCWKITLG-UHFFFAOYSA-N
MW476.60 g/mol
LogP6.10
Rot. Bonds11

About N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 2449845) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID2449845
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C27H28N2O4S/c1-3-32-21-11-13-22(14-12-21)33-17-7-10-26(30)29(19-20-8-5-4-6-9-20)27-28-24-16-15-23(31-2)18-25(24)34-27/h4-6,8-9,11-16,18H,3,7,10,17,19H2,1-2H3
InChIKeyKIACBYYCWKITLG-UHFFFAOYSA-N
XLogP6.10
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-benzyl-3-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 56501884
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide
CID 52866242
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2576297
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 55531358
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 40508156

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (CID 2449845) is N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is KIACBYYCWKITLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-3-32-21-11-13-22(14-12-21)33-17-7-10-26(30)29(19-20-8-5-4-6-9-20)27-28-24-16-15-23(31-2)18-25(24)34-27/h4-6,8-9,11-16,18H,3,7,10,17,19H2,1-2H3.
What are the key properties of N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 476.60 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 2449845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).