N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine

C14H22F3N3S — CID 62428422

IUPACN-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
SMILESCC(C)CNCc1nc(CN(CC(F)(F)F)C2CC2)cs1
InChIInChI=1S/C14H22F3N3S/c1-10(2)5-18-6-13-19-11(8-21-13)7-20(12-3-4-12)9-14(15,16)17/h8,10,12,18H,3-7,9H2,1-2H3
InChIKeyWFYQAVLSWGGWSF-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.42
Rot. Bonds8

About N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine

N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine (PubChem CID 62428422) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
PubChem CID62428422
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC NameN-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
SMILESCC(C)CNCc1nc(CN(CC(F)(F)F)C2CC2)cs1
InChIInChI=1S/C14H22F3N3S/c1-10(2)5-18-6-13-19-11(8-21-13)7-20(12-3-4-12)9-14(15,16)17/h8,10,12,18H,3-7,9H2,1-2H3
InChIKeyWFYQAVLSWGGWSF-UHFFFAOYSA-N
XLogP3.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine?
The IUPAC name of N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine (CID 62428422) is N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine.
What is the SMILES notation for N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine?
The canonical SMILES for N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine is CC(C)CNCc1nc(CN(CC(F)(F)F)C2CC2)cs1.
What is the InChIKey of N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine?
The InChIKey is WFYQAVLSWGGWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-10(2)5-18-6-13-19-11(8-21-13)7-20(12-3-4-12)9-14(15,16)17/h8,10,12,18H,3-7,9H2,1-2H3.
What are the key properties of N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine?
N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine has a molecular weight of 321.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine is sourced from PubChem (CID 62428422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).