N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride

C27H30ClN3O2S — CID 44925073

IUPACN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1Oc1ccccc1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C27H29N3O2S.ClH/c1-4-29(5-2)17-18-30(27-28-23-16-15-20(3)19-25(23)33-27)26(31)22-13-9-10-14-24(22)32-21-11-7-6-8-12-21;/h6-16,19H,4-5,17-18H2,1-3H3;1H
InChIKeyNMNCRPMTXZDGHZ-UHFFFAOYSA-N
MW496.08 g/mol
LogP6.81
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride (PubChem CID 44925073) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
PubChem CID44925073
Molecular FormulaC27H30ClN3O2S
Molecular Weight496.08 g/mol
Exact Mass495.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1Oc1ccccc1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C27H29N3O2S.ClH/c1-4-29(5-2)17-18-30(27-28-23-16-15-20(3)19-25(23)33-27)26(31)22-13-9-10-14-24(22)32-21-11-7-6-8-12-21;/h6-16,19H,4-5,17-18H2,1-3H3;1H
InChIKeyNMNCRPMTXZDGHZ-UHFFFAOYSA-N
XLogP6.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.08
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16896530
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44926607
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959260
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44923124
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925046
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924991
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43960021
3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925036
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44925298
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride (CID 44925073) is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1Oc1ccccc1)c1nc2ccc(C)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
The InChIKey is NMNCRPMTXZDGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S.ClH/c1-4-29(5-2)17-18-30(27-28-23-16-15-20(3)19-25(23)33-27)26(31)22-13-9-10-14-24(22)32-21-11-7-6-8-12-21;/h6-16,19H,4-5,17-18H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride has a molecular weight of 496.08 g/mol, XLogP of 6.81, 9 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-(6-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 44925073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).