(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C17H14N4OS — CID 124732989

IUPAC(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)c2cccc(Cn3ccnc3)c2)n1
InChIInChI=1S/C17H14N4OS/c1-12-10-23-17(20-12)15(8-18)16(22)14-4-2-3-13(7-14)9-21-6-5-19-11-21/h2-7,10-11,15H,9H2,1H3/t15-/m0/s1
InChIKeyKDSSSXOYTCDUHS-HNNXBMFYSA-N
MW322.39 g/mol
LogP3.19
Rot. Bonds5

About (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 124732989) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID124732989
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)c2cccc(Cn3ccnc3)c2)n1
InChIInChI=1S/C17H14N4OS/c1-12-10-23-17(20-12)15(8-18)16(22)14-4-2-3-13(7-14)9-21-6-5-19-11-21/h2-7,10-11,15H,9H2,1H3/t15-/m0/s1
InChIKeyKDSSSXOYTCDUHS-HNNXBMFYSA-N
XLogP3.19
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
CID 86981886
(2S)-3-(6-ethylsulfanyl-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95352714
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile
CID 75374997
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 86981913
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
3-(imidazol-1-ylmethyl)-N-[(4-methylthiophen-3-yl)methyl]benzamide
CID 154795295
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47569787
3-(imidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49344596

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 124732989) is (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc([C@@H](C#N)C(=O)c2cccc(Cn3ccnc3)c2)n1.
What is the InChIKey of (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is KDSSSXOYTCDUHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-12-10-23-17(20-12)15(8-18)16(22)14-4-2-3-13(7-14)9-21-6-5-19-11-21/h2-7,10-11,15H,9H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 322.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 124732989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).