1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone

C15H23N9O4S — CID 90592246

IUPAC1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)Cn2nnc(N3CCOCC3)n2)CC1
InChIInChI=1S/C15H23N9O4S/c1-21-11-16-18-15(21)29(26,27)12-2-4-22(5-3-12)13(25)10-24-19-14(17-20-24)23-6-8-28-9-7-23/h11-12H,2-10H2,1H3
InChIKeyODPVBSBQAQPXDO-UHFFFAOYSA-N
MW425.48 g/mol
LogP-1.90
Rot. Bonds5

About 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone

1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone (PubChem CID 90592246) has the molecular formula C15H23N9O4S and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone
PubChem CID90592246
Molecular FormulaC15H23N9O4S
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)Cn2nnc(N3CCOCC3)n2)CC1
InChIInChI=1S/C15H23N9O4S/c1-21-11-16-18-15(21)29(26,27)12-2-4-22(5-3-12)13(25)10-24-19-14(17-20-24)23-6-8-28-9-7-23/h11-12H,2-10H2,1H3
InChIKeyODPVBSBQAQPXDO-UHFFFAOYSA-N
XLogP-1.90
TPSA141.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone (CID 90592246) is 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone is Cn1cnnc1S(=O)(=O)C1CCN(C(=O)Cn2nnc(N3CCOCC3)n2)CC1.
What is the InChIKey of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone?
The InChIKey is ODPVBSBQAQPXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N9O4S/c1-21-11-16-18-15(21)29(26,27)12-2-4-22(5-3-12)13(25)10-24-19-14(17-20-24)23-6-8-28-9-7-23/h11-12H,2-10H2,1H3.
What are the key properties of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone?
1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone has a molecular weight of 425.48 g/mol, XLogP of -1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 90592246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).