3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide

C29H51N9O — CID 167304870

IUPAC3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
SMILESCCC1CNCCC1CNC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2[C@@H]2CCC[C@H](NC)C2)c1
InChIInChI=1S/C29H51N9O/c1-3-20-16-31-12-10-22(20)17-34-29(39)21-6-4-8-24(14-21)33-18-27-36-37-28(26-11-13-32-19-35-26)38(27)25-9-5-7-23(15-25)30-2/h4,6,8,14,20,22-23,25-28,30-33,35-37H,3,5,7,9-13,15-19H2,1-2H3,(H,34,39)/t20?,22?,23-,25+,26?,27?,28?/m0/s1
InChIKeyFBKRNCWNABRGII-XWQISCGSSA-N
MW541.79 g/mol
LogP0.97
Rot. Bonds10

About 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide

3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide (PubChem CID 167304870) has the molecular formula C29H51N9O and a molecular weight of 541.79 g/mol. Its IUPAC name is 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
PubChem CID167304870
Molecular FormulaC29H51N9O
Molecular Weight541.79 g/mol
Exact Mass541.42
IUPAC Name3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
SMILESCCC1CNCCC1CNC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2[C@@H]2CCC[C@H](NC)C2)c1
InChIInChI=1S/C29H51N9O/c1-3-20-16-31-12-10-22(20)17-34-29(39)21-6-4-8-24(14-21)33-18-27-36-37-28(26-11-13-32-19-35-26)38(27)25-9-5-7-23(15-25)30-2/h4,6,8,14,20,22-23,25-28,30-33,35-37H,3,5,7,9-13,15-19H2,1-2H3,(H,34,39)/t20?,22?,23-,25+,26?,27?,28?/m0/s1
InChIKeyFBKRNCWNABRGII-XWQISCGSSA-N
XLogP0.97
TPSA116.55 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.79
LogP ≤ 50.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide with MolForge

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Related Compounds

3-[[5-(1,3-diazinan-4-yl)-4-[2-(2-hydroxycyclohexyl)oxyethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 167304723
3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579204
N-[(1S)-1-(5-chloro-1-methyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]benzamide
CID 167304634
3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579188
N-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-3-ylmethyl)-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradecan-5-ylmethylamino)benzamide
CID 166874838
3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide
CID 167304850
3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
CID 162365836
3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
CID 162366227
3-bromo-N-piperidin-3-ylbenzamide
CID 63321592
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120943789
3-(dimethylamino)-N-[(4-methylpiperidin-3-yl)methyl]benzamide
CID 114955769
N-[(3-bromopiperidin-4-yl)methyl]benzamide
CID 141477897

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide (CID 167304870) is 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide is CCC1CNCCC1CNC(=O)c1cccc(NCC2NNC(C3CCNCN3)N2[C@@H]2CCC[C@H](NC)C2)c1.
What is the InChIKey of 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
The InChIKey is FBKRNCWNABRGII-XWQISCGSSA-N. The full InChI is InChI=1S/C29H51N9O/c1-3-20-16-31-12-10-22(20)17-34-29(39)21-6-4-8-24(14-21)33-18-27-36-37-28(26-11-13-32-19-35-26)38(27)25-9-5-7-23(15-25)30-2/h4,6,8,14,20,22-23,25-28,30-33,35-37H,3,5,7,9-13,15-19H2,1-2H3,(H,34,39)/t20?,22?,23-,25+,26?,27?,28?/m0/s1.
What are the key properties of 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?
3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide has a molecular weight of 541.79 g/mol, XLogP of 0.97, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-diazinan-4-yl)-4-[(1R,3S)-3-(methylamino)cyclohexyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 167304870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).