N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide

C13H15F3N2OS — CID 166419835

IUPACN-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1nc2c(s1)CCC2)[C@H](C)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-3-12(19)18(8(2)13(14,15)16)7-11-17-9-5-4-6-10(9)20-11/h3,8H,1,4-7H2,2H3/t8-/m1/s1
InChIKeyNOXNCYZFTSGXGX-MRVPVSSYSA-N
MW304.34 g/mol
LogP3.10
Rot. Bonds4

About N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide (PubChem CID 166419835) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide
PubChem CID166419835
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1nc2c(s1)CCC2)[C@H](C)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-3-12(19)18(8(2)13(14,15)16)7-11-17-9-5-4-6-10(9)20-11/h3,8H,1,4-7H2,2H3/t8-/m1/s1
InChIKeyNOXNCYZFTSGXGX-MRVPVSSYSA-N
XLogP3.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide (CID 166419835) is N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide is C=CC(=O)N(Cc1nc2c(s1)CCC2)[C@H](C)C(F)(F)F.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
The InChIKey is NOXNCYZFTSGXGX-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-3-12(19)18(8(2)13(14,15)16)7-11-17-9-5-4-6-10(9)20-11/h3,8H,1,4-7H2,2H3/t8-/m1/s1.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide?
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide has a molecular weight of 304.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide is sourced from PubChem (CID 166419835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).