2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid

C14H18F3N3O2S — CID 122061244

IUPAC2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)11-5-18-13(23-11)19-9-3-10(4-9)20(7-12(21)22)6-8-1-2-8/h5,8-10H,1-4,6-7H2,(H,18,19)(H,21,22)
InChIKeyQWOAKYSUKOSQRW-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.90
Rot. Bonds7

About 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122061244) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122061244
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)11-5-18-13(23-11)19-9-3-10(4-9)20(7-12(21)22)6-8-1-2-8/h5,8-10H,1-4,6-7H2,(H,18,19)(H,21,22)
InChIKeyQWOAKYSUKOSQRW-UHFFFAOYSA-N
XLogP2.90
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[Cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041570
2-[Cyclopropylmethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041577
2-[[5-(Trifluoromethyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 122047242
(2R)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
CID 122049250
(2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 122049368
(2S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
CID 122049760
(2R)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 122049887
(2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
CID 122050071
(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
CID 122050531
(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
CID 122050746
2-[Propyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 122051347
2-[[5-(Trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 122058261

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122061244) is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2ncc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is QWOAKYSUKOSQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c15-14(16,17)11-5-18-13(23-11)19-9-3-10(4-9)20(7-12(21)22)6-8-1-2-8/h5,8-10H,1-4,6-7H2,(H,18,19)(H,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 349.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).