N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide

C21H17F3N4O3S — CID 56505669

IUPACN'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccccc1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)31-15-7-8-16-17(13-15)32-20(26-16)27-18(29)9-10-19(30)28(12-4-11-25)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-10,12H2,(H,26,27,29)
InChIKeyPBNDNLYYDZJTAQ-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.86
Rot. Bonds8

About N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide

N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide (PubChem CID 56505669) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
PubChem CID56505669
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC NameN'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccccc1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)31-15-7-8-16-17(13-15)32-20(26-16)27-18(29)9-10-19(30)28(12-4-11-25)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-10,12H2,(H,26,27,29)
InChIKeyPBNDNLYYDZJTAQ-UHFFFAOYSA-N
XLogP4.86
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
CID 175893836
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255164
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161
2-methyl-N-[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxoethyl]propanamide
CID 122625083
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
CID 122624911

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide (CID 56505669) is N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide is N#CCCN(C(=O)CCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
The InChIKey is PBNDNLYYDZJTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c22-21(23,24)31-15-7-8-16-17(13-15)32-20(26-16)27-18(29)9-10-19(30)28(12-4-11-25)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-10,12H2,(H,26,27,29).
What are the key properties of N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide has a molecular weight of 462.45 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide is sourced from PubChem (CID 56505669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).