trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine

C15H26N2O3S2 — CID 124777375

IUPACtrans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCO[C@H](C)c1nc(CN(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cs1
InChIInChI=1S/C15H26N2O3S2/c1-11(20-3)15-16-12(10-21-15)9-17(2)13-7-5-6-8-14(13)22(4,18)19/h10-11,13-14H,5-9H2,1-4H3/t11-,13+,14+/m1/s1
InChIKeyDRFFXWMZHQZMCU-XBFCOCLRSA-N
MW346.52 g/mol
LogP2.64
Rot. Bonds6

About trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine

trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine (PubChem CID 124777375) has the molecular formula C15H26N2O3S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
PubChem CID124777375
Molecular FormulaC15H26N2O3S2
Molecular Weight346.52 g/mol
Exact Mass346.14
IUPAC Nametrans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCO[C@H](C)c1nc(CN(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cs1
InChIInChI=1S/C15H26N2O3S2/c1-11(20-3)15-16-12(10-21-15)9-17(2)13-7-5-6-8-14(13)22(4,18)19/h10-11,13-14H,5-9H2,1-4H3/t11-,13+,14+/m1/s1
InChIKeyDRFFXWMZHQZMCU-XBFCOCLRSA-N
XLogP2.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine (CID 124777375) is trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine is CO[C@H](C)c1nc(CN(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cs1.
What is the InChIKey of trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is DRFFXWMZHQZMCU-XBFCOCLRSA-N. The full InChI is InChI=1S/C15H26N2O3S2/c1-11(20-3)15-16-12(10-21-15)9-17(2)13-7-5-6-8-14(13)22(4,18)19/h10-11,13-14H,5-9H2,1-4H3/t11-,13+,14+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 346.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 124777375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).