2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide

C22H35FN8O2 — CID 162366009

IUPAC2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide
SMILESCN1C(CNC2CC(C(=O)N[C@H]3COc4cc(F)ccc43)CCN2)NNC1C1CCNCN1
InChIInChI=1S/C22H35FN8O2/c1-31-20(29-30-21(31)16-5-6-24-12-27-16)10-26-19-8-13(4-7-25-19)22(32)28-17-11-33-18-9-14(23)2-3-15(17)18/h2-3,9,13,16-17,19-21,24-27,29-30H,4-8,10-12H2,1H3,(H,28,32)/t13?,16?,17-,19?,20?,21?/m0/s1
InChIKeyKYAKUPMELJEFAY-CWCDQGMWSA-N
MW462.57 g/mol
LogP-1.11
Rot. Bonds6

About 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide

2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide (PubChem CID 162366009) has the molecular formula C22H35FN8O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide
PubChem CID162366009
Molecular FormulaC22H35FN8O2
Molecular Weight462.57 g/mol
Exact Mass462.29
IUPAC Name2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide
SMILESCN1C(CNC2CC(C(=O)N[C@H]3COc4cc(F)ccc43)CCN2)NNC1C1CCNCN1
InChIInChI=1S/C22H35FN8O2/c1-31-20(29-30-21(31)16-5-6-24-12-27-16)10-26-19-8-13(4-7-25-19)22(32)28-17-11-33-18-9-14(23)2-3-15(17)18/h2-3,9,13,16-17,19-21,24-27,29-30H,4-8,10-12H2,1H3,(H,28,32)/t13?,16?,17-,19?,20?,21?/m0/s1
InChIKeyKYAKUPMELJEFAY-CWCDQGMWSA-N
XLogP-1.11
TPSA113.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide
CID 166579403
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578984
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)cyclopentanecarboxamide
CID 110475821
6-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 79982701
(2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide
CID 167947158
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
CID 97259669
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106740405
N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide
CID 166579033
(2S,4S)-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120634583
N-(2,2-dimethyl-1-phenylpropyl)-2-methylpiperidine-4-carboxamide
CID 106738996
(2S,4S)-N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpiperidine-4-carboxamide
CID 120625253

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide?
The IUPAC name of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide (CID 162366009) is 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide is CN1C(CNC2CC(C(=O)N[C@H]3COc4cc(F)ccc43)CCN2)NNC1C1CCNCN1.
What is the InChIKey of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide?
The InChIKey is KYAKUPMELJEFAY-CWCDQGMWSA-N. The full InChI is InChI=1S/C22H35FN8O2/c1-31-20(29-30-21(31)16-5-6-24-12-27-16)10-26-19-8-13(4-7-25-19)22(32)28-17-11-33-18-9-14(23)2-3-15(17)18/h2-3,9,13,16-17,19-21,24-27,29-30H,4-8,10-12H2,1H3,(H,28,32)/t13?,16?,17-,19?,20?,21?/m0/s1.
What are the key properties of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide?
2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide has a molecular weight of 462.57 g/mol, XLogP of -1.11, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162366009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).