3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C13H22F3N3OS — CID 84592173

IUPAC3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCC2CCCS2)CCN1CC(F)(F)F
InChIInChI=1S/C13H22F3N3OS/c1-10-8-18(4-5-19(10)9-13(14,15)16)12(20)17-7-11-3-2-6-21-11/h10-11H,2-9H2,1H3,(H,17,20)
InChIKeyFVQWCCVWQAAVJC-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.16
Rot. Bonds3

About 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 84592173) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID84592173
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCC2CCCS2)CCN1CC(F)(F)F
InChIInChI=1S/C13H22F3N3OS/c1-10-8-18(4-5-19(10)9-13(14,15)16)12(20)17-7-11-3-2-6-21-11/h10-11H,2-9H2,1H3,(H,17,20)
InChIKeyFVQWCCVWQAAVJC-UHFFFAOYSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 84585145
1-[2-[(4,5-Dimethyl-1,3-thiazolidin-2-yl)amino]ethyl]-1-ethyl-3-(3-fluoropiperidin-4-yl)urea
CID 154607667
4-(4,5-dimethyl-1,3-thiazolidin-2-yl)-N-(3-fluoropiperidin-4-yl)piperazine-1-carboxamide
CID 168118719
(2R,5S)-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 173844384
4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 48916272
1-[(2-Methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 71853229
N-(thian-3-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924343
N-(3-methylsulfanylcyclopentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924350
N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71977268
N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71977270
2,2-dimethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]thiomorpholine-4-carboxamide
CID 75377523
3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75394192

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 84592173) is 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC1CN(C(=O)NCC2CCCS2)CCN1CC(F)(F)F.
What is the InChIKey of 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is FVQWCCVWQAAVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-10-8-18(4-5-19(10)9-13(14,15)16)12(20)17-7-11-3-2-6-21-11/h10-11H,2-9H2,1H3,(H,17,20).
What are the key properties of 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 84592173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).