2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid

C16H20N4O3S — CID 167889001

IUPAC2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(NCCc2nc3c(s2)CCCCC3)c1=O
InChIInChI=1S/C16H20N4O3S/c21-14(22)10-20-9-8-18-15(16(20)23)17-7-6-13-19-11-4-2-1-3-5-12(11)24-13/h8-9H,1-7,10H2,(H,17,18)(H,21,22)
InChIKeyBPLHXQNTBPTIDM-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.71
Rot. Bonds6

About 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid

2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid (PubChem CID 167889001) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid
PubChem CID167889001
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(NCCc2nc3c(s2)CCCCC3)c1=O
InChIInChI=1S/C16H20N4O3S/c21-14(22)10-20-9-8-18-15(16(20)23)17-7-6-13-19-11-4-2-1-3-5-12(11)24-13/h8-9H,1-7,10H2,(H,17,18)(H,21,22)
InChIKeyBPLHXQNTBPTIDM-UHFFFAOYSA-N
XLogP1.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid (CID 167889001) is 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid is O=C(O)Cn1ccnc(NCCc2nc3c(s2)CCCCC3)c1=O.
What is the InChIKey of 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid?
The InChIKey is BPLHXQNTBPTIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-14(22)10-20-9-8-18-15(16(20)23)17-7-6-13-19-11-4-2-1-3-5-12(11)24-13/h8-9H,1-7,10H2,(H,17,18)(H,21,22).
What are the key properties of 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid?
2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid has a molecular weight of 348.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylamino]pyrazin-1-yl]acetic acid is sourced from PubChem (CID 167889001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).