1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione

C15H17N3O2S2 — CID 3480065

IUPAC1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCN(Cc2nccs2)CC1)c1cccs1
InChIInChI=1S/C15H17N3O2S2/c19-14(12-3-1-9-21-12)15(20)18-6-2-5-17(7-8-18)11-13-16-4-10-22-13/h1,3-4,9-10H,2,5-8,11H2
InChIKeyAKMRNYMOPOLHTB-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.12
Rot. Bonds4

About 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione

1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione (PubChem CID 3480065) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione
PubChem CID3480065
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCN(Cc2nccs2)CC1)c1cccs1
InChIInChI=1S/C15H17N3O2S2/c19-14(12-3-1-9-21-12)15(20)18-6-2-5-17(7-8-18)11-13-16-4-10-22-13/h1,3-4,9-10H,2,5-8,11H2
InChIKeyAKMRNYMOPOLHTB-UHFFFAOYSA-N
XLogP2.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione?
The IUPAC name of 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione (CID 3480065) is 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione?
The canonical SMILES for 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione is O=C(C(=O)N1CCCN(Cc2nccs2)CC1)c1cccs1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione?
The InChIKey is AKMRNYMOPOLHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c19-14(12-3-1-9-21-12)15(20)18-6-2-5-17(7-8-18)11-13-16-4-10-22-13/h1,3-4,9-10H,2,5-8,11H2.
What are the key properties of 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione?
1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione has a molecular weight of 335.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethane-1,2-dione is sourced from PubChem (CID 3480065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).