1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide

C26H28ClN7O3S — CID 16956150

IUPAC1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1
InChIInChI=1S/C26H28ClN7O3S/c27-18-9-10-21-20(17-18)22(32-15-11-26(12-16-32,25(28)35)33-13-5-2-6-14-33)29-23-24(30-31-34(21)23)38(36,37)19-7-3-1-4-8-19/h1,3-4,7-10,17H,2,5-6,11-16H2,(H2,28,35)
InChIKeyUJAGUWUUTWQNPB-UHFFFAOYSA-N
MW554.08 g/mol
LogP3.07
Rot. Bonds5

About 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 16956150) has the molecular formula C26H28ClN7O3S and a molecular weight of 554.08 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID16956150
Molecular FormulaC26H28ClN7O3S
Molecular Weight554.08 g/mol
Exact Mass553.17
IUPAC Name1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1
InChIInChI=1S/C26H28ClN7O3S/c27-18-9-10-21-20(17-18)22(32-15-11-26(12-16-32,25(28)35)33-13-5-2-6-14-33)29-23-24(30-31-34(21)23)38(36,37)19-7-3-1-4-8-19/h1,3-4,7-10,17H,2,5-6,11-16H2,(H2,28,35)
InChIKeyUJAGUWUUTWQNPB-UHFFFAOYSA-N
XLogP3.07
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.08
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 16956150) is 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is UJAGUWUUTWQNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3S/c27-18-9-10-21-20(17-18)22(32-15-11-26(12-16-32,25(28)35)33-13-5-2-6-14-33)29-23-24(30-31-34(21)23)38(36,37)19-7-3-1-4-8-19/h1,3-4,7-10,17H,2,5-6,11-16H2,(H2,28,35).
What are the key properties of 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 554.08 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-7-chlorotriazolo[1,5-a]quinazolin-5-yl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 16956150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).