2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide

C16H14N4OS2 — CID 47017760

IUPAC2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCc2cn3ccccc3c2C#N)sc1CC(N)=O
InChIInChI=1S/C16H14N4OS2/c1-10-14(6-15(18)21)23-16(19-10)22-9-11-8-20-5-3-2-4-13(20)12(11)7-17/h2-5,8H,6,9H2,1H3,(H2,18,21)
InChIKeyQCPANFKYOOXHDX-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 47017760) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID47017760
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCc2cn3ccccc3c2C#N)sc1CC(N)=O
InChIInChI=1S/C16H14N4OS2/c1-10-14(6-15(18)21)23-16(19-10)22-9-11-8-20-5-3-2-4-13(20)12(11)7-17/h2-5,8H,6,9H2,1H3,(H2,18,21)
InChIKeyQCPANFKYOOXHDX-UHFFFAOYSA-N
XLogP2.90
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide (CID 47017760) is 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(SCc2cn3ccccc3c2C#N)sc1CC(N)=O.
What is the InChIKey of 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is QCPANFKYOOXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-10-14(6-15(18)21)23-16(19-10)22-9-11-8-20-5-3-2-4-13(20)12(11)7-17/h2-5,8H,6,9H2,1H3,(H2,18,21).
What are the key properties of 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 342.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 47017760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).