2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

C12H18BrN3O2S — CID 122042657

IUPAC2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ncc(Br)s2)C1
InChIInChI=1S/C12H18BrN3O2S/c1-2-16(7-12(17)18)9-3-8(4-9)14-6-11-15-5-10(13)19-11/h5,8-9,14H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyDKRMZDHRTWZWLU-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.93
Rot. Bonds7

About 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042657) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042657
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ncc(Br)s2)C1
InChIInChI=1S/C12H18BrN3O2S/c1-2-16(7-12(17)18)9-3-8(4-9)14-6-11-15-5-10(13)19-11/h5,8-9,14H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyDKRMZDHRTWZWLU-UHFFFAOYSA-N
XLogP1.93
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(5-tert-butyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid;2,2,2-trifluoroacetic acid
CID 167885427
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[[3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042243
2-[ethyl-[3-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]cyclobutyl]amino]acetic acid
CID 122042424
2-[ethyl-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042374
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[[4-(cyclopropylmethoxy)phenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042425
2-[ethyl-[3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041968
2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042403
2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042577

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042657) is 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCc2ncc(Br)s2)C1.
What is the InChIKey of 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is DKRMZDHRTWZWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-2-16(7-12(17)18)9-3-8(4-9)14-6-11-15-5-10(13)19-11/h5,8-9,14H,2-4,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 348.27 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).