N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide

C19H15FN4O2S — CID 88895000

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
SMILESN#CCNC(=O)CNC(=O)Cc1nc2cc(-c3ccc(F)cc3)ccc2s1
InChIInChI=1S/C19H15FN4O2S/c20-14-4-1-12(2-5-14)13-3-6-16-15(9-13)24-19(27-16)10-17(25)23-11-18(26)22-8-7-21/h1-6,9H,8,10-11H2,(H,22,26)(H,23,25)
InChIKeyXPTDPPXUIHQMRY-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.40
Rot. Bonds6

About N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 88895000) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID88895000
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
SMILESN#CCNC(=O)CNC(=O)Cc1nc2cc(-c3ccc(F)cc3)ccc2s1
InChIInChI=1S/C19H15FN4O2S/c20-14-4-1-12(2-5-14)13-3-6-16-15(9-13)24-19(27-16)10-17(25)23-11-18(26)22-8-7-21/h1-6,9H,8,10-11H2,(H,22,26)(H,23,25)
InChIKeyXPTDPPXUIHQMRY-UHFFFAOYSA-N
XLogP2.40
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide (CID 88895000) is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide is N#CCNC(=O)CNC(=O)Cc1nc2cc(-c3ccc(F)cc3)ccc2s1.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is XPTDPPXUIHQMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c20-14-4-1-12(2-5-14)13-3-6-16-15(9-13)24-19(27-16)10-17(25)23-11-18(26)22-8-7-21/h1-6,9H,8,10-11H2,(H,22,26)(H,23,25).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 88895000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).