[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone

C21H28N8O — CID 167751656

IUPAC[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone
SMILESNc1nc(NC2CCN(C(=O)c3ccc4[nH]cc(C5CCNCC5)c4c3)CC2)n[nH]1
InChIInChI=1S/C21H28N8O/c22-20-26-21(28-27-20)25-15-5-9-29(10-6-15)19(30)14-1-2-18-16(11-14)17(12-24-18)13-3-7-23-8-4-13/h1-2,11-13,15,23-24H,3-10H2,(H4,22,25,26,27,28)
InChIKeyIKRKDWVWSAJABW-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.05
Rot. Bonds4

About [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone

[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone (PubChem CID 167751656) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone
PubChem CID167751656
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone
SMILESNc1nc(NC2CCN(C(=O)c3ccc4[nH]cc(C5CCNCC5)c4c3)CC2)n[nH]1
InChIInChI=1S/C21H28N8O/c22-20-26-21(28-27-20)25-15-5-9-29(10-6-15)19(30)14-1-2-18-16(11-14)17(12-24-18)13-3-7-23-8-4-13/h1-2,11-13,15,23-24H,3-10H2,(H4,22,25,26,27,28)
InChIKeyIKRKDWVWSAJABW-UHFFFAOYSA-N
XLogP2.05
TPSA127.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(3-piperidin-4-yl-1H-indole-5-carbonyl)piperidin-3-yl]ethanone;hydrochloride
CID 167985225
N-(2-amino-5-fluorophenyl)-3-piperidin-4-yl-1H-indole-5-carboxamide
CID 167990540
ethyl 5-(3-piperidin-4-yl-1H-indole-5-carbonyl)-5-azaspiro[2.4]heptane-7-carboxylate
CID 167824012
(3,4-dichlorophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558891
(3,4-dimethoxyphenyl)-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087390
[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113087606
[4-(1H-indol-3-yl)piperidin-1-yl]-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 141269853
[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 113087534
3-(1-methylpiperidin-4-yl)-1H-indole-5-carboxamide
CID 19987271
(4-cyclopentylpiperazin-1-yl)-[3-(1-cyclopentylpiperidin-4-yl)-1H-indol-6-yl]methanone
CID 68564319
morpholin-4-yl-(5-piperidin-4-ylnaphthalen-2-yl)methanone
CID 171396936
4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid
CID 86638081

Frequently Asked Questions

What is the IUPAC name of [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone?
The IUPAC name of [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone (CID 167751656) is [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone.
What is the SMILES notation for [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone?
The canonical SMILES for [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone is Nc1nc(NC2CCN(C(=O)c3ccc4[nH]cc(C5CCNCC5)c4c3)CC2)n[nH]1.
What is the InChIKey of [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone?
The InChIKey is IKRKDWVWSAJABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c22-20-26-21(28-27-20)25-15-5-9-29(10-6-15)19(30)14-1-2-18-16(11-14)17(12-24-18)13-3-7-23-8-4-13/h1-2,11-13,15,23-24H,3-10H2,(H4,22,25,26,27,28).
What are the key properties of [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone?
[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone has a molecular weight of 408.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]piperidin-1-yl]-(3-piperidin-4-yl-1H-indol-5-yl)methanone is sourced from PubChem (CID 167751656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).