2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C13H21N3O2S — CID 82227716

IUPAC2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCN2CCCNCC2)sc1CC(=O)O
InChIInChI=1S/C13H21N3O2S/c1-10-11(9-13(17)18)19-12(15-10)3-7-16-6-2-4-14-5-8-16/h14H,2-9H2,1H3,(H,17,18)
InChIKeyRPOVVDBCNGJRKW-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.92
Rot. Bonds5

About 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 82227716) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID82227716
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCN2CCCNCC2)sc1CC(=O)O
InChIInChI=1S/C13H21N3O2S/c1-10-11(9-13(17)18)19-12(15-10)3-7-16-6-2-4-14-5-8-16/h14H,2-9H2,1H3,(H,17,18)
InChIKeyRPOVVDBCNGJRKW-UHFFFAOYSA-N
XLogP0.92
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 82227716) is 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(CCN2CCCNCC2)sc1CC(=O)O.
What is the InChIKey of 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is RPOVVDBCNGJRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-11(9-13(17)18)19-12(15-10)3-7-16-6-2-4-14-5-8-16/h14H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82227716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).