trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine

C21H24FN3S — CID 11234030

IUPACtrans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12
InChIInChI=1S/C21H24FN3S/c1-14-9-21(25-20-6-5-16(22)10-19(14)20)24-18-4-2-3-17(11-18)23-12-15-7-8-26-13-15/h5-10,13,17-18,23H,2-4,11-12H2,1H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyQUBDMVJAEKBFBY-ROUUACIJSA-N
MW369.51 g/mol
LogP5.26
Rot. Bonds5

About trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine

trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (PubChem CID 11234030) has the molecular formula C21H24FN3S and a molecular weight of 369.51 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
PubChem CID11234030
Molecular FormulaC21H24FN3S
Molecular Weight369.51 g/mol
Exact Mass369.17
IUPAC Nametrans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12
InChIInChI=1S/C21H24FN3S/c1-14-9-21(25-20-6-5-16(22)10-19(14)20)24-18-4-2-3-17(11-18)23-12-15-7-8-26-13-15/h5-10,13,17-18,23H,2-4,11-12H2,1H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyQUBDMVJAEKBFBY-ROUUACIJSA-N
XLogP5.26
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (CID 11234030) is trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is Cc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12.
What is the InChIKey of trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The InChIKey is QUBDMVJAEKBFBY-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24FN3S/c1-14-9-21(25-20-6-5-16(22)10-19(14)20)24-18-4-2-3-17(11-18)23-12-15-7-8-26-13-15/h5-10,13,17-18,23H,2-4,11-12H2,1H3,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine has a molecular weight of 369.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-(6-fluoro-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 11234030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).