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

C21H24FN3OS — CID 11165058

IUPACtrans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCOc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12
InChIInChI=1S/C21H24FN3OS/c1-26-20-11-21(25-19-6-5-15(22)9-18(19)20)24-17-4-2-3-16(10-17)23-12-14-7-8-27-13-14/h5-9,11,13,16-17,23H,2-4,10,12H2,1H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyRSDJLPYXEAUVTE-IRXDYDNUSA-N
MW385.51 g/mol
LogP4.96
Rot. Bonds6

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

trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (PubChem CID 11165058) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
PubChem CID11165058
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Nametrans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCOc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12
InChIInChI=1S/C21H24FN3OS/c1-26-20-11-21(25-19-6-5-15(22)9-18(19)20)24-17-4-2-3-16(10-17)23-12-14-7-8-27-13-14/h5-9,11,13,16-17,23H,2-4,10,12H2,1H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyRSDJLPYXEAUVTE-IRXDYDNUSA-N
XLogP4.96
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-(6-methoxy-4-methylquinolin-2-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 9927967
(1S,3S)-N1-(7-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442095
N-(4-methoxyphenyl)-2-(thiophen-2-yl)quinazolin-4-amine
CID 2473040
(1S,3S)-N1-(6-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclopentane-1,3-diamine
CID 9999058
(1R,2S,4S,6S)-N-(6-methoxy-4-methylquinolin-2-yl)-N'-(3-thienylmethyl)bicyclo[2.2.1]heptane-2,6-diamine
CID 11246373
(1S,2S,4R,6S)-N-(6-methoxy-4-methylquinolin-2-yl)-N'-(3-thienylmethyl)bicyclo[2.2.1]heptane-2,6-diamine
CID 11292322
6-[5-(difluoromethyl)thiophen-2-yl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11567324
6-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968200
1-(7-Methoxy-2-(thiophen-3-yl)quinolin-3-yl)-n-(4-methylbenzyl)methanamine
CID 52941356
(6-Benzo[b]thiophen-2-yl-2-methoxy-pyrimidin-4-yl)-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 53323184
N-(3-methoxyphenyl)-2-thiophen-2-ylquinazolin-4-amine
CID 2446351
2-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3232651

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (CID 11165058) is trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-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-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is COc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12.
What is the InChIKey of trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The InChIKey is RSDJLPYXEAUVTE-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-26-20-11-21(25-19-6-5-15(22)9-18(19)20)24-17-4-2-3-16(10-17)23-12-14-7-8-27-13-14/h5-9,11,13,16-17,23H,2-4,10,12H2,1H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine has a molecular weight of 385.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-(6-fluoro-4-methoxyquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 11165058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).