N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide

C28H31N3O4S — CID 41346089

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C28H31N3O4S/c1-5-30(6-2)16-17-31(28-29-23-18-24(33-3)25(34-4)19-26(23)36-28)27(32)20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-15,18-19H,5-6,16-17H2,1-4H3
InChIKeySTCIYEIEFRKALF-UHFFFAOYSA-N
MW505.64 g/mol
LogP6.09
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide (PubChem CID 41346089) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
PubChem CID41346089
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C28H31N3O4S/c1-5-30(6-2)16-17-31(28-29-23-18-24(33-3)25(34-4)19-26(23)36-28)27(32)20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-15,18-19H,5-6,16-17H2,1-4H3
InChIKeySTCIYEIEFRKALF-UHFFFAOYSA-N
XLogP6.09
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 43960022
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926583
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
CID 44926607
4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41346031
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43960021
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 43960025
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 24892407
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-dimethoxybenzamide
CID 41345005
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41346103
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 43960027
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzamide
CID 41345765

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide (CID 41346089) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide is CCN(CC)CCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc2cc(OC)c(OC)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
The InChIKey is STCIYEIEFRKALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-5-30(6-2)16-17-31(28-29-23-18-24(33-3)25(34-4)19-26(23)36-28)27(32)20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-15,18-19H,5-6,16-17H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide has a molecular weight of 505.64 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide is sourced from PubChem (CID 41346089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).