1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C18H21F3N4O2S — CID 86905350

IUPAC1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1nc(CN2CCCN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cs1
InChIInChI=1S/C18H21F3N4O2S/c1-13-22-15(12-28-13)10-23-5-2-6-24(8-7-23)17(27)11-25-9-14(18(19,20)21)3-4-16(25)26/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyKCCFATCXYVXNJG-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.37
Rot. Bonds4

About 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 86905350) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID86905350
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1nc(CN2CCCN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cs1
InChIInChI=1S/C18H21F3N4O2S/c1-13-22-15(12-28-13)10-23-5-2-6-24(8-7-23)17(27)11-25-9-14(18(19,20)21)3-4-16(25)26/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyKCCFATCXYVXNJG-UHFFFAOYSA-N
XLogP2.37
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 86905350) is 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is Cc1nc(CN2CCCN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cs1.
What is the InChIKey of 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KCCFATCXYVXNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-13-22-15(12-28-13)10-23-5-2-6-24(8-7-23)17(27)11-25-9-14(18(19,20)21)3-4-16(25)26/h3-4,9,12H,2,5-8,10-11H2,1H3.
What are the key properties of 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 414.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 86905350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).