tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate

C15H22BrClN2O2S — CID 107244007

IUPACtert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCc1cc(Br)c(Cl)s1)C1CC1
InChIInChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19-12(9-4-5-9)8-18-7-10-6-11(16)13(17)22-10/h6,9,12,18H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyYHCIKNJXPACBTI-UHFFFAOYSA-N
MW409.78 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate

tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate (PubChem CID 107244007) has the molecular formula C15H22BrClN2O2S and a molecular weight of 409.78 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate
PubChem CID107244007
Molecular FormulaC15H22BrClN2O2S
Molecular Weight409.78 g/mol
Exact Mass408.03
IUPAC Nametert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCc1cc(Br)c(Cl)s1)C1CC1
InChIInChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19-12(9-4-5-9)8-18-7-10-6-11(16)13(17)22-10/h6,9,12,18H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyYHCIKNJXPACBTI-UHFFFAOYSA-N
XLogP4.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-cyclopropyl-2-[(3,5-dichlorophenyl)methylamino]ethyl]carbamate
CID 107243924
tert-butyl N-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-cyclopropylethyl]carbamate
CID 104879550
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate
CID 107243963
tert-butyl N-[1-cyclopropyl-2-(furan-2-ylmethylamino)ethyl]carbamate
CID 103872258
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246388
tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184
tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
CID 107242889
tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249084
tert-butyl N-[1-cyclopropyl-2-[(2-fluorophenyl)methylamino]ethyl]carbamate
CID 103872299
tert-butyl N-[1-cyclopropyl-2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]carbamate
CID 103872203
tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 107251464
tert-butyl N-[1-cyclopropyl-2-[(3-methoxy-3-methylbutyl)amino]ethyl]carbamate
CID 107244038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate (CID 107244007) is tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate is CC(C)(C)OC(=O)NC(CNCc1cc(Br)c(Cl)s1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate?
The InChIKey is YHCIKNJXPACBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19-12(9-4-5-9)8-18-7-10-6-11(16)13(17)22-10/h6,9,12,18H,4-5,7-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate?
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate has a molecular weight of 409.78 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate is sourced from PubChem (CID 107244007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).