1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H22ClN5OS3 — CID 17482717

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1CCc1cccs1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H22ClN5OS3/c20-17-4-3-16(29-17)12-23-7-9-24(10-8-23)18(26)13-28-19-22-21-14-25(19)6-5-15-2-1-11-27-15/h1-4,11,14H,5-10,12-13H2
InChIKeyKAKCZJARJPUYQH-UHFFFAOYSA-N
MW468.07 g/mol
LogP3.73
Rot. Bonds8

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17482717) has the molecular formula C19H22ClN5OS3 and a molecular weight of 468.07 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17482717
Molecular FormulaC19H22ClN5OS3
Molecular Weight468.07 g/mol
Exact Mass467.07
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1CCc1cccs1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H22ClN5OS3/c20-17-4-3-16(29-17)12-23-7-9-24(10-8-23)18(26)13-28-19-22-21-14-25(19)6-5-15-2-1-11-27-15/h1-4,11,14H,5-10,12-13H2
InChIKeyKAKCZJARJPUYQH-UHFFFAOYSA-N
XLogP3.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.07
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17482717) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nncn1CCc1cccs1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KAKCZJARJPUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS3/c20-17-4-3-16(29-17)12-23-7-9-24(10-8-23)18(26)13-28-19-22-21-14-25(19)6-5-15-2-1-11-27-15/h1-4,11,14H,5-10,12-13H2.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 468.07 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17482717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).