3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one

C13H19F3N4OS — CID 138032846

IUPAC3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1Cc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H19F3N4OS/c1-8(2)6-9-11(21)17-4-3-5-20(9)7-10-18-19-12(22-10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,21)
InChIKeyYDZUMOQXNKSEEJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.29
Rot. Bonds4

About 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one

3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one (PubChem CID 138032846) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
PubChem CID138032846
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1Cc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H19F3N4OS/c1-8(2)6-9-11(21)17-4-3-5-20(9)7-10-18-19-12(22-10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,21)
InChIKeyYDZUMOQXNKSEEJ-UHFFFAOYSA-N
XLogP2.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-difluoro-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 120350400
2-propyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pentanamide
CID 167801052
rel-(3R,6S)-1-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-[(3,3,3-trifluoropropanoyl)amino]-3-azepanecarboxamide formate
CID 176495277
4-Methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20589939
5-Methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590032
6-Methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590122
(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride
CID 119801960
(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide
CID 119801961
(2S)-2-amino-N-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-methylpentanamide
CID 119820953
3-(2-Methylpropyl)-4-(5-methyl-1,3,4-thiadiazole-2-carbonyl)piperazin-2-one
CID 122150007
(3R)-3-(2-methylpropyl)-4-(5-methyl-1,3,4-thiadiazole-2-carbonyl)piperazin-2-one
CID 125529923
(3S)-3-(2-methylpropyl)-4-(5-methyl-1,3,4-thiadiazole-2-carbonyl)piperazin-2-one
CID 125529924

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one (CID 138032846) is 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one is CC(C)CC1C(=O)NCCCN1Cc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is YDZUMOQXNKSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-8(2)6-9-11(21)17-4-3-5-20(9)7-10-18-19-12(22-10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,21).
What are the key properties of 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one has a molecular weight of 336.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 138032846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).