N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide

C27H37N3O2S — CID 43960188

IUPACN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C27H37N3O2S/c1-6-9-10-16-32-23-13-11-12-22(19-23)26(31)30(15-14-29(7-2)8-3)27-28-25-21(5)17-20(4)18-24(25)33-27/h11-13,17-19H,6-10,14-16H2,1-5H3
InChIKeyIZRWPPRVCYGOKE-UHFFFAOYSA-N
MW467.68 g/mol
LogP6.47
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide (PubChem CID 43960188) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
PubChem CID43960188
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C27H37N3O2S/c1-6-9-10-16-32-23-13-11-12-22(19-23)26(31)30(15-14-29(7-2)8-3)27-28-25-21(5)17-20(4)18-24(25)33-27/h11-13,17-19H,6-10,14-16H2,1-5H3
InChIKeyIZRWPPRVCYGOKE-UHFFFAOYSA-N
XLogP6.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.47
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

3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43960187
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 7511875
3-butoxy-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959863
3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925036
3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43959334
3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960307
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 41046439
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959443
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
CID 43963235
4-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926850

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide (CID 43960188) is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
The InChIKey is IZRWPPRVCYGOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-6-9-10-16-32-23-13-11-12-22(19-23)26(31)30(15-14-29(7-2)8-3)27-28-25-21(5)17-20(4)18-24(25)33-27/h11-13,17-19H,6-10,14-16H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide?
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide has a molecular weight of 467.68 g/mol, XLogP of 6.47, 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-pentoxybenzamide is sourced from PubChem (CID 43960188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).