3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one

C17H28N4OS — CID 119863971

IUPAC3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCCN(c2nccs2)CC1)C1CCNCC1
InChIInChI=1S/C17H28N4OS/c1-14(15-3-5-18-6-4-15)13-16(22)20-8-2-9-21(11-10-20)17-19-7-12-23-17/h7,12,14-15,18H,2-6,8-11,13H2,1H3
InChIKeyQUMQOPQACQNMFZ-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.21
Rot. Bonds4

About 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one

3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 119863971) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID119863971
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCCN(c2nccs2)CC1)C1CCNCC1
InChIInChI=1S/C17H28N4OS/c1-14(15-3-5-18-6-4-15)13-16(22)20-8-2-9-21(11-10-20)17-19-7-12-23-17/h7,12,14-15,18H,2-6,8-11,13H2,1H3
InChIKeyQUMQOPQACQNMFZ-UHFFFAOYSA-N
XLogP2.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
3-piperidin-4-yl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119854129
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 119953404
piperidin-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119863925
4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 119863940
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119837290
1-(4-ethylazepan-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119794906
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 120634143

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one (CID 119863971) is 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one is CC(CC(=O)N1CCCN(c2nccs2)CC1)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is QUMQOPQACQNMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-14(15-3-5-18-6-4-15)13-16(22)20-8-2-9-21(11-10-20)17-19-7-12-23-17/h7,12,14-15,18H,2-6,8-11,13H2,1H3.
What are the key properties of 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 336.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 119863971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).