methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate

C13H16F3N3O3S — CID 4260667

IUPACmethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S/c1-3-9(20)18-12(10(21)22-2,13(14,15)16)19-11-17-8(6-23-11)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyYHFWQDWTMPYDMF-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate

methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 4260667) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID4260667
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Namemethyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S/c1-3-9(20)18-12(10(21)22-2,13(14,15)16)19-11-17-8(6-23-11)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyYHFWQDWTMPYDMF-UHFFFAOYSA-N
XLogP2.39
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 4260667) is methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is YHFWQDWTMPYDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-3-9(20)18-12(10(21)22-2,13(14,15)16)19-11-17-8(6-23-11)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 351.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 4260667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).