N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

C13H22F3N3OS — CID 97068970

IUPACN-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](N1CCN(C(=O)N[C@@H]2CCCSC2)CC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3OS/c1-10(13(14,15)16)18-4-6-19(7-5-18)12(20)17-11-3-2-8-21-9-11/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11-/m1/s1
InChIKeyYZSWLYNCECQURE-GHMZBOCLSA-N
MW325.40 g/mol
LogP2.16
Rot. Bonds2

About N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (PubChem CID 97068970) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
PubChem CID97068970
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC NameN-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](N1CCN(C(=O)N[C@@H]2CCCSC2)CC1)C(F)(F)F
InChIInChI=1S/C13H22F3N3OS/c1-10(13(14,15)16)18-4-6-19(7-5-18)12(20)17-11-3-2-8-21-9-11/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11-/m1/s1
InChIKeyYZSWLYNCECQURE-GHMZBOCLSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Analyze N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-(1-methylpiperidin-4-yl)-N-(3-methylsulfanylpropyl)piperazine-1-carboxamide
CID 172437240
N-[1-(1-ethylsulfanylethyl)piperidin-4-yl]-4-fluoropiperidine-1-carboxamide
CID 138607830
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
3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592173
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 91641744
N-[(3R)-thian-3-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068969
N-[(3S)-thian-3-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068971

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (CID 97068970) is N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is C[C@@H](N1CCN(C(=O)N[C@@H]2CCCSC2)CC1)C(F)(F)F.
What is the InChIKey of N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The InChIKey is YZSWLYNCECQURE-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-10(13(14,15)16)18-4-6-19(7-5-18)12(20)17-11-3-2-8-21-9-11/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11-/m1/s1.
What are the key properties of N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 97068970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).