[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

C21H19N3O3S — CID 7896043

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESC[C@H](OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(21(26)23-16-11-9-15(13-22)10-12-16)27-20(25)8-4-7-19-24-17-5-2-3-6-18(17)28-19/h2-3,5-6,9-12,14H,4,7-8H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyDFDFDXPTDYTGEX-AWEZNQCLSA-N
MW393.47 g/mol
LogP4.06
Rot. Bonds7

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7896043) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7896043
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESC[C@H](OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(21(26)23-16-11-9-15(13-22)10-12-16)27-20(25)8-4-7-19-24-17-5-2-3-6-18(17)28-19/h2-3,5-6,9-12,14H,4,7-8H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyDFDFDXPTDYTGEX-AWEZNQCLSA-N
XLogP4.06
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896001
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 8748679
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 43028275
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4019087

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7896043) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is C[C@H](OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is DFDFDXPTDYTGEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14(21(26)23-16-11-9-15(13-22)10-12-16)27-20(25)8-4-7-19-24-17-5-2-3-6-18(17)28-19/h2-3,5-6,9-12,14H,4,7-8H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 393.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7896043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).