4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

C29H33N3OS — CID 43962933

IUPAC4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C29H33N3OS/c1-5-31(6-2)16-17-32(29-30-26-18-21(3)22(4)19-27(26)34-29)28(33)25-14-12-24(13-15-25)20-23-10-8-7-9-11-23/h7-15,18-19H,5-6,16-17,20H2,1-4H3
InChIKeyFPZRBKSFNXSNAO-UHFFFAOYSA-N
MW471.67 g/mol
LogP6.49
Rot. Bonds9

About 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43962933) has the molecular formula C29H33N3OS and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43962933
Molecular FormulaC29H33N3OS
Molecular Weight471.67 g/mol
Exact Mass471.23
IUPAC Name4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C29H33N3OS/c1-5-31(6-2)16-17-32(29-30-26-18-21(3)22(4)19-27(26)34-29)28(33)25-14-12-24(13-15-25)20-23-10-8-7-9-11-23/h7-15,18-19H,5-6,16-17,20H2,1-4H3
InChIKeyFPZRBKSFNXSNAO-UHFFFAOYSA-N
XLogP6.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926583
4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926380
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44928835
N-[2-(diethylamino)ethyl]-4-(dimethylamino)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7525178
4-(benzenesulfonamido)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962977
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959567
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
2-chloro-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016530
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44928767
4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43959809
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 41016571
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41346089

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43962933) is 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is FPZRBKSFNXSNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3OS/c1-5-31(6-2)16-17-32(29-30-26-18-21(3)22(4)19-27(26)34-29)28(33)25-14-12-24(13-15-25)20-23-10-8-7-9-11-23/h7-15,18-19H,5-6,16-17,20H2,1-4H3.
What are the key properties of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 471.67 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43962933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).