N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C21H24FN3OS2 — CID 41045359

IUPACN-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCSc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C21H24FN3OS2/c1-4-27-17-8-5-7-15(13-17)20(26)25(12-6-11-24(2)3)21-23-18-10-9-16(22)14-19(18)28-21/h5,7-10,13-14H,4,6,11-12H2,1-3H3
InChIKeyJVOKGNVQJCASRE-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.15
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41045359) has the molecular formula C21H24FN3OS2 and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID41045359
Molecular FormulaC21H24FN3OS2
Molecular Weight417.58 g/mol
Exact Mass417.13
IUPAC NameN-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCSc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C21H24FN3OS2/c1-4-27-17-8-5-7-15(13-17)20(26)25(12-6-11-24(2)3)21-23-18-10-9-16(22)14-19(18)28-21/h5,7-10,13-14H,4,6,11-12H2,1-3H3
InChIKeyJVOKGNVQJCASRE-UHFFFAOYSA-N
XLogP5.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
CID 44931927
N-[3-(dimethylamino)propyl]-3-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7208614
N-[3-(dimethylamino)propyl]-3,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43964432
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 16799034
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7489890
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963591
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 16799074
4-acetyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808644
3,5-dichloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41347064
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44931931
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799048
N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045098

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 41045359) is N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CCSc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JVOKGNVQJCASRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS2/c1-4-27-17-8-5-7-15(13-17)20(26)25(12-6-11-24(2)3)21-23-18-10-9-16(22)14-19(18)28-21/h5,7-10,13-14H,4,6,11-12H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 417.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41045359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).