[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H23N5OS2 — CID 9331070

IUPAC[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1
InChIInChI=1S/C17H23N5OS2/c23-16(14-5-4-12-25-14)20-10-8-19(9-11-20)13-22-17(24)21-7-3-1-2-6-15(21)18-22/h4-5,12H,1-3,6-11,13H2
InChIKeyMHSIDOHNVXHMLE-UHFFFAOYSA-N
MW377.54 g/mol
LogP2.62
Rot. Bonds3

About [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 9331070) has the molecular formula C17H23N5OS2 and a molecular weight of 377.54 g/mol. Its IUPAC name is [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID9331070
Molecular FormulaC17H23N5OS2
Molecular Weight377.54 g/mol
Exact Mass377.13
IUPAC Name[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1
InChIInChI=1S/C17H23N5OS2/c23-16(14-5-4-12-25-14)20-10-8-19(9-11-20)13-22-17(24)21-7-3-1-2-6-15(21)18-22/h4-5,12H,1-3,6-11,13H2
InChIKeyMHSIDOHNVXHMLE-UHFFFAOYSA-N
XLogP2.62
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 9331070) is [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1.
What is the InChIKey of [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MHSIDOHNVXHMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS2/c23-16(14-5-4-12-25-14)20-10-8-19(9-11-20)13-22-17(24)21-7-3-1-2-6-15(21)18-22/h4-5,12H,1-3,6-11,13H2.
What are the key properties of [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 377.54 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9331070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).