tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate

C18H25N3O2S2 — CID 78903563

IUPACtert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C18H25N3O2S2/c1-18(2,3)23-17(22)21-8-5-7-20(9-10-21)12-14-13-25-16(19-14)15-6-4-11-24-15/h4,6,11,13H,5,7-10,12H2,1-3H3
InChIKeyVGBZEZLTLXJKFO-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 78903563) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID78903563
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Nametert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C18H25N3O2S2/c1-18(2,3)23-17(22)21-8-5-7-20(9-10-21)12-14-13-25-16(19-14)15-6-4-11-24-15/h4,6,11,13H,5,7-10,12H2,1-3H3
InChIKeyVGBZEZLTLXJKFO-UHFFFAOYSA-N
XLogP4.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171686496
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
CID 46532994
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 155515167
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 55474755
6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 169229457
tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
tert-butyl 4-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 68777852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate (CID 78903563) is tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2csc(-c3cccs3)n2)CC1.
What is the InChIKey of tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is VGBZEZLTLXJKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-18(2,3)23-17(22)21-8-5-7-20(9-10-21)12-14-13-25-16(19-14)15-6-4-11-24-15/h4,6,11,13H,5,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 379.55 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 78903563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).