propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate

C12H18BrN3O2S — CID 168724904

IUPACpropan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCN(c2ncc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O2S/c1-9(2)18-12(17)16-5-3-4-15(6-7-16)11-14-8-10(13)19-11/h8-9H,3-7H2,1-2H3
InChIKeyFYADVCUVYFIUIX-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.96
Rot. Bonds2

About propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate

propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 168724904) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID168724904
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Namepropan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCN(c2ncc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3O2S/c1-9(2)18-12(17)16-5-3-4-15(6-7-16)11-14-8-10(13)19-11/h8-9H,3-7H2,1-2H3
InChIKeyFYADVCUVYFIUIX-UHFFFAOYSA-N
XLogP2.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropyl-[4-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165434688
propan-2-yl 4-[5-(4-amino-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 142543248
propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 138462624
5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole
CID 91455838
propan-2-yl 3-bromo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154728413
CID 89017886
CID 89017886
1-(5-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 66981361
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-1,3-thiazole-5-sulfonamide
CID 133355060
2-methylpropyl 4-(5-bromo-4-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447740
1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethanone
CID 62756912
propan-2-yl 4-(3-phenylimidazo[1,2-b]pyridazin-6-yl)piperazine-1-carboxylate;hydrochloride
CID 86696442
4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid
CID 150534942

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate (CID 168724904) is propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate is CC(C)OC(=O)N1CCCN(c2ncc(Br)s2)CC1.
What is the InChIKey of propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is FYADVCUVYFIUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-9(2)18-12(17)16-5-3-4-15(6-7-16)11-14-8-10(13)19-11/h8-9H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate?
propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 348.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168724904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).