N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide

C27H37N3O3S — CID 43959334

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(OCC)cc3s2)c1
InChIInChI=1S/C27H37N3O3S/c1-5-9-10-18-33-22-13-11-12-21(19-22)26(31)30(17-16-29(6-2)7-3)27-28-24-15-14-23(32-8-4)20-25(24)34-27/h11-15,19-20H,5-10,16-18H2,1-4H3
InChIKeyREHMQYLYZASADX-UHFFFAOYSA-N
MW483.68 g/mol
LogP6.25
Rot. Bonds14

About N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide (PubChem CID 43959334) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
PubChem CID43959334
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(OCC)cc3s2)c1
InChIInChI=1S/C27H37N3O3S/c1-5-9-10-18-33-22-13-11-12-21(19-22)26(31)30(17-16-29(6-2)7-3)27-28-24-15-14-23(32-8-4)20-25(24)34-27/h11-15,19-20H,5-10,16-18H2,1-4H3
InChIKeyREHMQYLYZASADX-UHFFFAOYSA-N
XLogP6.25
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 56.25
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-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959443
3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925036
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511235
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43960478
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide
CID 43959445
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925210
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 41345005
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43960188

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide (CID 43959334) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(OCC)cc3s2)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The InChIKey is REHMQYLYZASADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-5-9-10-18-33-22-13-11-12-21(19-22)26(31)30(17-16-29(6-2)7-3)27-28-24-15-14-23(32-8-4)20-25(24)34-27/h11-15,19-20H,5-10,16-18H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide has a molecular weight of 483.68 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide is sourced from PubChem (CID 43959334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).