2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid

C19H19N7O2S2 — CID 144630505

IUPAC2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)(C(=O)O)c1cn2c(-c3ccc(-c4nnc(N)s4)cc3)cnc2cn1
InChIInChI=1S/C19H19N7O2S2/c1-29-7-6-19(21,17(27)28)14-10-26-13(8-23-15(26)9-22-14)11-2-4-12(5-3-11)16-24-25-18(20)30-16/h2-5,8-10H,6-7,21H2,1H3,(H2,20,25)(H,27,28)
InChIKeyJNVDNWVSLPYVMK-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.49
Rot. Bonds7

About 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid

2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid (PubChem CID 144630505) has the molecular formula C19H19N7O2S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid
PubChem CID144630505
Molecular FormulaC19H19N7O2S2
Molecular Weight441.54 g/mol
Exact Mass441.10
IUPAC Name2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)(C(=O)O)c1cn2c(-c3ccc(-c4nnc(N)s4)cc3)cnc2cn1
InChIInChI=1S/C19H19N7O2S2/c1-29-7-6-19(21,17(27)28)14-10-26-13(8-23-15(26)9-22-14)11-2-4-12(5-3-11)16-24-25-18(20)30-16/h2-5,8-10H,6-7,21H2,1H3,(H2,20,25)(H,27,28)
InChIKeyJNVDNWVSLPYVMK-UHFFFAOYSA-N
XLogP2.49
TPSA145.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid (CID 144630505) is 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid is CSCCC(N)(C(=O)O)c1cn2c(-c3ccc(-c4nnc(N)s4)cc3)cnc2cn1.
What is the InChIKey of 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is JNVDNWVSLPYVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S2/c1-29-7-6-19(21,17(27)28)14-10-26-13(8-23-15(26)9-22-14)11-2-4-12(5-3-11)16-24-25-18(20)30-16/h2-5,8-10H,6-7,21H2,1H3,(H2,20,25)(H,27,28).
What are the key properties of 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid?
2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 441.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 144630505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).