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

C13H22F3N3OS — CID 97068972

IUPACN-[(3S)-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-MNOVXSKESA-N
MW325.40 g/mol
LogP2.16
Rot. Bonds2

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

N-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (PubChem CID 97068972) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
PubChem CID97068972
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC NameN-[(3S)-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-MNOVXSKESA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (CID 97068972) is N-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-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-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The InChIKey is YZSWLYNCECQURE-MNOVXSKESA-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-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
N-[(3S)-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-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 97068972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).