N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide

C25H21F2N3O2S — CID 24657044

IUPACN-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCCc1ccc(N(C(=O)CCNC(=O)c2ccc(F)cc2F)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21F2N3O2S/c1-2-16-7-10-18(11-8-16)30(25-29-21-5-3-4-6-22(21)33-25)23(31)13-14-28-24(32)19-12-9-17(26)15-20(19)27/h3-12,15H,2,13-14H2,1H3,(H,28,32)
InChIKeyVAOXBIKCPSFWMP-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.62
Rot. Bonds7

About N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 24657044) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID24657044
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC NameN-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCCc1ccc(N(C(=O)CCNC(=O)c2ccc(F)cc2F)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21F2N3O2S/c1-2-16-7-10-18(11-8-16)30(25-29-21-5-3-4-6-22(21)33-25)23(31)13-14-28-24(32)19-12-9-17(26)15-20(19)27/h3-12,15H,2,13-14H2,1H3,(H,28,32)
InChIKeyVAOXBIKCPSFWMP-UHFFFAOYSA-N
XLogP5.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide (CID 24657044) is N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide is CCc1ccc(N(C(=O)CCNC(=O)c2ccc(F)cc2F)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is VAOXBIKCPSFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-2-16-7-10-18(11-8-16)30(25-29-21-5-3-4-6-22(21)33-25)23(31)13-14-28-24(32)19-12-9-17(26)15-20(19)27/h3-12,15H,2,13-14H2,1H3,(H,28,32).
What are the key properties of N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 465.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 24657044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).