2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid

C12H18N2O2S — CID 80576345

IUPAC2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCC1CCCCCN1c1nc(CC(=O)O)cs1
InChIInChI=1S/C12H18N2O2S/c1-9-5-3-2-4-6-14(9)12-13-10(8-17-12)7-11(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyWBGGRHQEDNFOOC-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.54
Rot. Bonds3

About 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576345) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID80576345
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCC1CCCCCN1c1nc(CC(=O)O)cs1
InChIInChI=1S/C12H18N2O2S/c1-9-5-3-2-4-6-14(9)12-13-10(8-17-12)7-11(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyWBGGRHQEDNFOOC-UHFFFAOYSA-N
XLogP2.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid (CID 80576345) is 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid is CC1CCCCCN1c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WBGGRHQEDNFOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-5-3-2-4-6-14(9)12-13-10(8-17-12)7-11(15)16/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).