N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

C18H25F3N6O2S — CID 167810515

IUPACN-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESCc1nc(N2CCOCC2)sc1-c1nnc(N(C)CC(F)(F)F)n1CC1CCOC1
InChIInChI=1S/C18H25F3N6O2S/c1-12-14(30-17(22-12)26-4-7-28-8-5-26)15-23-24-16(25(2)11-18(19,20)21)27(15)9-13-3-6-29-10-13/h13H,3-11H2,1-2H3
InChIKeyMXEHGVDWSFNXKP-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.58
Rot. Bonds6

About N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (PubChem CID 167810515) has the molecular formula C18H25F3N6O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
PubChem CID167810515
Molecular FormulaC18H25F3N6O2S
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC NameN-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESCc1nc(N2CCOCC2)sc1-c1nnc(N(C)CC(F)(F)F)n1CC1CCOC1
InChIInChI=1S/C18H25F3N6O2S/c1-12-14(30-17(22-12)26-4-7-28-8-5-26)15-23-24-16(25(2)11-18(19,20)21)27(15)9-13-3-6-29-10-13/h13H,3-11H2,1-2H3
InChIKeyMXEHGVDWSFNXKP-UHFFFAOYSA-N
XLogP2.58
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (CID 167810515) is N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is Cc1nc(N2CCOCC2)sc1-c1nnc(N(C)CC(F)(F)F)n1CC1CCOC1.
What is the InChIKey of N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The InChIKey is MXEHGVDWSFNXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O2S/c1-12-14(30-17(22-12)26-4-7-28-8-5-26)15-23-24-16(25(2)11-18(19,20)21)27(15)9-13-3-6-29-10-13/h13H,3-11H2,1-2H3.
What are the key properties of N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine has a molecular weight of 446.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-4-(oxolan-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 167810515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).