1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

C18H25N7O2S — CID 72916369

IUPAC1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSc1n[nH]c(C)n1)CC2
InChIInChI=1S/C18H25N7O2S/c1-3-14(26)25-7-4-13-16(20-11-19-13)18(25)5-8-24(9-6-18)15(27)10-28-17-21-12(2)22-23-17/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyQKOZBPDUPDTAON-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.24
Rot. Bonds4

About 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one (PubChem CID 72916369) has the molecular formula C18H25N7O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
PubChem CID72916369
Molecular FormulaC18H25N7O2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSc1n[nH]c(C)n1)CC2
InChIInChI=1S/C18H25N7O2S/c1-3-14(26)25-7-4-13-16(20-11-19-13)18(25)5-8-24(9-6-18)15(27)10-28-17-21-12(2)22-23-17/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyQKOZBPDUPDTAON-UHFFFAOYSA-N
XLogP1.24
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The IUPAC name of 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one (CID 72916369) is 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one.
What is the SMILES notation for 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The canonical SMILES for 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one is CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSc1n[nH]c(C)n1)CC2.
What is the InChIKey of 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The InChIKey is QKOZBPDUPDTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2S/c1-3-14(26)25-7-4-13-16(20-11-19-13)18(25)5-8-24(9-6-18)15(27)10-28-17-21-12(2)22-23-17/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22,23).
What are the key properties of 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one has a molecular weight of 403.51 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one is sourced from PubChem (CID 72916369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).