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

C15H20F3N3O2S — CID 122041570

IUPAC2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C15H20F3N3O2S/c16-15(17,18)12-5-20-13(24-12)6-19-10-3-11(4-10)21(8-14(22)23)7-9-1-2-9/h5,9-11,19H,1-4,6-8H2,(H,22,23)
InChIKeyRTIIWVZDAAVLEE-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.58
Rot. Bonds8

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

2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122041570) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid
PubChem CID122041570
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C15H20F3N3O2S/c16-15(17,18)12-5-20-13(24-12)6-19-10-3-11(4-10)21(8-14(22)23)7-9-1-2-9/h5,9-11,19H,1-4,6-8H2,(H,22,23)
InChIKeyRTIIWVZDAAVLEE-UHFFFAOYSA-N
XLogP2.58
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid (CID 122041570) is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NCc2ncc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is RTIIWVZDAAVLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c16-15(17,18)12-5-20-13(24-12)6-19-10-3-11(4-10)21(8-14(22)23)7-9-1-2-9/h5,9-11,19H,1-4,6-8H2,(H,22,23).
What are the key properties of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 2.58, 8 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]methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).