N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

C25H32FN3O2S — CID 43959806

IUPACN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C25H32FN3O2S/c1-4-7-8-18-31-20-14-12-19(13-15-20)24(30)29(17-16-28(5-2)6-3)25-27-23-21(26)10-9-11-22(23)32-25/h9-15H,4-8,16-18H2,1-3H3
InChIKeyKZZFABFYILVDHQ-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.99
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (PubChem CID 43959806) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
PubChem CID43959806
Molecular FormulaC25H32FN3O2S
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C25H32FN3O2S/c1-4-7-8-18-31-20-14-12-19(13-15-20)24(30)29(17-16-28(5-2)6-3)25-27-23-21(26)10-9-11-22(23)32-25/h9-15H,4-8,16-18H2,1-3H3
InChIKeyKZZFABFYILVDHQ-UHFFFAOYSA-N
XLogP5.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.99
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-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44930439
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-pentoxybenzamide
CID 29137716
4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462535
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926100
4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43959809
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-pentoxybenzamide
CID 43959445
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43962145
N-[2-(diethylamino)ethyl]-4-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925835
3-butoxy-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959863
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43960070
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43961473

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (CID 43959806) is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The InChIKey is KZZFABFYILVDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c1-4-7-8-18-31-20-14-12-19(13-15-20)24(30)29(17-16-28(5-2)6-3)25-27-23-21(26)10-9-11-22(23)32-25/h9-15H,4-8,16-18H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide has a molecular weight of 457.62 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 43959806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).