2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

C20H16FN5O2S — CID 138609447

IUPAC2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
SMILESN#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H16FN5O2S/c21-17-6-2-12(9-23-17)11-1-5-15-16(7-11)29-20(26-15)14(8-22)19(28)24-10-18(27)25-13-3-4-13/h1-2,5-7,9,13-14H,3-4,10H2,(H,24,28)(H,25,27)
InChIKeyVJULUWPPORLTHQ-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.50
Rot. Bonds6

About 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138609447) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID138609447
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
SMILESN#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H16FN5O2S/c21-17-6-2-12(9-23-17)11-1-5-15-16(7-11)29-20(26-15)14(8-22)19(28)24-10-18(27)25-13-3-4-13/h1-2,5-7,9,13-14H,3-4,10H2,(H,24,28)(H,25,27)
InChIKeyVJULUWPPORLTHQ-UHFFFAOYSA-N
XLogP2.50
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (CID 138609447) is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is VJULUWPPORLTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c21-17-6-2-12(9-23-17)11-1-5-15-16(7-11)29-20(26-15)14(8-22)19(28)24-10-18(27)25-13-3-4-13/h1-2,5-7,9,13-14H,3-4,10H2,(H,24,28)(H,25,27).
What are the key properties of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 409.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138609447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).