N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide

C17H15N3O2S — CID 86981886

IUPACN-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
SMILESCc1csc(C(C#N)C(=O)c2cccc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C17H15N3O2S/c1-10-9-23-17(19-10)14(8-18)15(21)12-3-2-4-13(7-12)20-16(22)11-5-6-11/h2-4,7,9,11,14H,5-6H2,1H3,(H,20,22)
InChIKeyHBKGLHBGUIJXCA-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.29
Rot. Bonds5

About N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide

N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide (PubChem CID 86981886) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
PubChem CID86981886
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
SMILESCc1csc(C(C#N)C(=O)c2cccc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C17H15N3O2S/c1-10-9-23-17(19-10)14(8-18)15(21)12-3-2-4-13(7-12)20-16(22)11-5-6-11/h2-4,7,9,11,14H,5-6H2,1H3,(H,20,22)
InChIKeyHBKGLHBGUIJXCA-UHFFFAOYSA-N
XLogP3.29
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
CID 86981780
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 86981913
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
1-N,4-N-bis[3-(methylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17233453
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97251747
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
(2S)-3-(6-ethylsulfanyl-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95352714
3-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945
4-(cyclopropanecarbonylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361667

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide (CID 86981886) is N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide is Cc1csc(C(C#N)C(=O)c2cccc(NC(=O)C3CC3)c2)n1.
What is the InChIKey of N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide?
The InChIKey is HBKGLHBGUIJXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-9-23-17(19-10)14(8-18)15(21)12-3-2-4-13(7-12)20-16(22)11-5-6-11/h2-4,7,9,11,14H,5-6H2,1H3,(H,20,22).
What are the key properties of N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide?
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 86981886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).