[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C15H20N4O2S — CID 95579506

IUPAC[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1nnc([C@H](C)N2CCCN(C(=O)c3ccsc3)CC2)o1
InChIInChI=1S/C15H20N4O2S/c1-11(14-17-16-12(2)21-14)18-5-3-6-19(8-7-18)15(20)13-4-9-22-10-13/h4,9-11H,3,5-8H2,1-2H3/t11-/m0/s1
InChIKeyFQWDUXWIDZFCQU-NSHDSACASA-N
MW320.42 g/mol
LogP2.35
Rot. Bonds3

About [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 95579506) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID95579506
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1nnc([C@H](C)N2CCCN(C(=O)c3ccsc3)CC2)o1
InChIInChI=1S/C15H20N4O2S/c1-11(14-17-16-12(2)21-14)18-5-3-6-19(8-7-18)15(20)13-4-9-22-10-13/h4,9-11H,3,5-8H2,1-2H3/t11-/m0/s1
InChIKeyFQWDUXWIDZFCQU-NSHDSACASA-N
XLogP2.35
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 60524022
N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 87022176
(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135118695
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850
2-cyclohexyl-1-[4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 95284978
(2S)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298879
(2R)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298897
N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 60523878
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 95579506) is [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is Cc1nnc([C@H](C)N2CCCN(C(=O)c3ccsc3)CC2)o1.
What is the InChIKey of [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is FQWDUXWIDZFCQU-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-11(14-17-16-12(2)21-14)18-5-3-6-19(8-7-18)15(20)13-4-9-22-10-13/h4,9-11H,3,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 320.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 95579506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).