1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H27N7OS — CID 72878593

IUPAC1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCN(C)CCn1ccnc1C1CCCN(C(=O)CSc2nncn2C)C1
InChIInChI=1S/C17H27N7OS/c1-21(2)9-10-23-8-6-18-16(23)14-5-4-7-24(11-14)15(25)12-26-17-20-19-13-22(17)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3
InChIKeySLXXJGUKHMZTLR-UHFFFAOYSA-N
MW377.52 g/mol
LogP1.07
Rot. Bonds7

About 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 72878593) has the molecular formula C17H27N7OS and a molecular weight of 377.52 g/mol. Its IUPAC name is 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID72878593
Molecular FormulaC17H27N7OS
Molecular Weight377.52 g/mol
Exact Mass377.20
IUPAC Name1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCN(C)CCn1ccnc1C1CCCN(C(=O)CSc2nncn2C)C1
InChIInChI=1S/C17H27N7OS/c1-21(2)9-10-23-8-6-18-16(23)14-5-4-7-24(11-14)15(25)12-26-17-20-19-13-22(17)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3
InChIKeySLXXJGUKHMZTLR-UHFFFAOYSA-N
XLogP1.07
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 72878593) is 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CN(C)CCn1ccnc1C1CCCN(C(=O)CSc2nncn2C)C1.
What is the InChIKey of 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SLXXJGUKHMZTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7OS/c1-21(2)9-10-23-8-6-18-16(23)14-5-4-7-24(11-14)15(25)12-26-17-20-19-13-22(17)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3.
What are the key properties of 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 377.52 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 72878593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).