(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone

C17H23N3O3S — CID 135118695

IUPAC(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)C1=NOC(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)C1
InChIInChI=1S/C17H23N3O3S/c1-12(2)14-10-15(23-18-14)17(22)20-6-3-5-19(7-8-20)16(21)13-4-9-24-11-13/h4,9,11-12,15H,3,5-8,10H2,1-2H3
InChIKeyFVMHOGJFKSIXJF-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.22
Rot. Bonds3

About (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 135118695) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID135118695
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)C1=NOC(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)C1
InChIInChI=1S/C17H23N3O3S/c1-12(2)14-10-15(23-18-14)17(22)20-6-3-5-19(7-8-20)16(21)13-4-9-24-11-13/h4,9,11-12,15H,3,5-8,10H2,1-2H3
InChIKeyFVMHOGJFKSIXJF-UHFFFAOYSA-N
XLogP2.22
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

morpholin-2-yl-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119738862
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738835
(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738833
[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 95579506
(4-aminooxolan-3-yl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 66238264
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850
(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
(2-aminocyclopentyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 64823608
(3-methylpyrrolidin-2-yl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 102778824
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120789025

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 135118695) is (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone is CC(C)C1=NOC(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)C1.
What is the InChIKey of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FVMHOGJFKSIXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12(2)14-10-15(23-18-14)17(22)20-6-3-5-19(7-8-20)16(21)13-4-9-24-11-13/h4,9,11-12,15H,3,5-8,10H2,1-2H3.
What are the key properties of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 349.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 135118695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).