tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate

C16H24BrClN2O2S — CID 107255053

IUPACtert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-7-4-5-11(6-8-20)19-10-12-9-13(17)14(18)23-12/h9,11,19H,4-8,10H2,1-3H3
InChIKeyHQTMDVDUVZTECN-UHFFFAOYSA-N
MW423.80 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate

tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate (PubChem CID 107255053) has the molecular formula C16H24BrClN2O2S and a molecular weight of 423.80 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
PubChem CID107255053
Molecular FormulaC16H24BrClN2O2S
Molecular Weight423.80 g/mol
Exact Mass422.04
IUPAC Nametert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-7-4-5-11(6-8-20)19-10-12-9-13(17)14(18)23-12/h9,11,19H,4-8,10H2,1-3H3
InChIKeyHQTMDVDUVZTECN-UHFFFAOYSA-N
XLogP5.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.80
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 102833978
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249084
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
CID 102833952
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate (CID 107255053) is tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2cc(Br)c(Cl)s2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate?
The InChIKey is HQTMDVDUVZTECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-7-4-5-11(6-8-20)19-10-12-9-13(17)14(18)23-12/h9,11,19H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate?
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate has a molecular weight of 423.80 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate is sourced from PubChem (CID 107255053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).