(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone

C18H25N7O — CID 174586544

IUPAC(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone
SMILES[H]/N=C(\CCC)C1CCN(C(=O)c2ccc(-n3nc(N)nc3N)cc2)CC1
InChIInChI=1S/C18H25N7O/c1-2-3-15(19)12-8-10-24(11-9-12)16(26)13-4-6-14(7-5-13)25-18(21)22-17(20)23-25/h4-7,12,19H,2-3,8-11H2,1H3,(H4,20,21,22,23)/b19-15+
InChIKeyPXFUYDQADIVLBP-XDJHFCHBSA-N
MW355.45 g/mol
LogP2.10
Rot. Bonds5

About (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone

(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 174586544) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID174586544
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone
SMILES[H]/N=C(\CCC)C1CCN(C(=O)c2ccc(-n3nc(N)nc3N)cc2)CC1
InChIInChI=1S/C18H25N7O/c1-2-3-15(19)12-8-10-24(11-9-12)16(26)13-4-6-14(7-5-13)25-18(21)22-17(20)23-25/h4-7,12,19H,2-3,8-11H2,1H3,(H4,20,21,22,23)/b19-15+
InChIKeyPXFUYDQADIVLBP-XDJHFCHBSA-N
XLogP2.10
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine
CID 66694900
1-[4-[(E)-1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine
CID 66694898
4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid
CID 174506941
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 87024437
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722
[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone
CID 58976439
1-[4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoyl]piperidine-4-carboxamide
CID 22589921
1-(4-aminobenzoyl)-N-ethylpiperidine-4-carboxamide
CID 60963126
1-(1H-indazole-6-carbonyl)piperidine-4-carboxamide
CID 60715180
[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)phenyl]-(4-aminopiperidin-1-yl)methanone;hydrochloride
CID 154905790
[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 42164676
N-methyl-1-(4-pyrazol-1-ylbenzoyl)piperidine-4-carboxamide
CID 43064091

Frequently Asked Questions

What is the IUPAC name of (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone (CID 174586544) is (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone is [H]/N=C(\CCC)C1CCN(C(=O)c2ccc(-n3nc(N)nc3N)cc2)CC1.
What is the InChIKey of (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is PXFUYDQADIVLBP-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H25N7O/c1-2-3-15(19)12-8-10-24(11-9-12)16(26)13-4-6-14(7-5-13)25-18(21)22-17(20)23-25/h4-7,12,19H,2-3,8-11H2,1H3,(H4,20,21,22,23)/b19-15+.
What are the key properties of (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone?
(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 355.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 174586544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).