1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H24N6OS — CID 70777881

IUPAC1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCC(c3nccn3CC3CC3)CC2)n[nH]1
InChIInChI=1S/C17H24N6OS/c1-12-19-17(21-20-12)25-11-15(24)22-7-4-14(5-8-22)16-18-6-9-23(16)10-13-2-3-13/h6,9,13-14H,2-5,7-8,10-11H2,1H3,(H,19,20,21)
InChIKeyDPNVFUCLOFRJLW-UHFFFAOYSA-N
MW360.49 g/mol
LogP2.22
Rot. Bonds6

About 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 70777881) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID70777881
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCC(c3nccn3CC3CC3)CC2)n[nH]1
InChIInChI=1S/C17H24N6OS/c1-12-19-17(21-20-12)25-11-15(24)22-7-4-14(5-8-22)16-18-6-9-23(16)10-13-2-3-13/h6,9,13-14H,2-5,7-8,10-11H2,1H3,(H,19,20,21)
InChIKeyDPNVFUCLOFRJLW-UHFFFAOYSA-N
XLogP2.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 70777881) is 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CCC(c3nccn3CC3CC3)CC2)n[nH]1.
What is the InChIKey of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DPNVFUCLOFRJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-12-19-17(21-20-12)25-11-15(24)22-7-4-14(5-8-22)16-18-6-9-23(16)10-13-2-3-13/h6,9,13-14H,2-5,7-8,10-11H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 360.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 70777881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).