1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone

C16H24N4O2S — CID 48504466

IUPAC1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C(=O)N2CCCN(c3nccs3)CC2)C1
InChIInChI=1S/C16H24N4O2S/c1-13(21)20-6-2-4-14(12-20)15(22)18-7-3-8-19(10-9-18)16-17-5-11-23-16/h5,11,14H,2-4,6-10,12H2,1H3
InChIKeyQYEZRMPULFCDSA-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.44
Rot. Bonds2

About 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone

1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 48504466) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID48504466
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C(=O)N2CCCN(c3nccs3)CC2)C1
InChIInChI=1S/C16H24N4O2S/c1-13(21)20-6-2-4-14(12-20)15(22)18-7-3-8-19(10-9-18)16-17-5-11-23-16/h5,11,14H,2-4,6-10,12H2,1H3
InChIKeyQYEZRMPULFCDSA-UHFFFAOYSA-N
XLogP1.44
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone (CID 48504466) is 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(C(=O)N2CCCN(c3nccs3)CC2)C1.
What is the InChIKey of 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is QYEZRMPULFCDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-13(21)20-6-2-4-14(12-20)15(22)18-7-3-8-19(10-9-18)16-17-5-11-23-16/h5,11,14H,2-4,6-10,12H2,1H3.
What are the key properties of 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone?
1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 48504466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).