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

C16H24BrClN2O2S — CID 107251464

IUPACtert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-8-10-5-4-6-13(10)19-9-11-7-12(17)14(18)23-11/h7,10,13,19H,4-6,8-9H2,1-3H3,(H,20,21)
InChIKeyMBHIYDNWNZZTHK-UHFFFAOYSA-N
MW423.80 g/mol
LogP4.95
Rot. Bonds5

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

tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate (PubChem CID 107251464) has the molecular formula C16H24BrClN2O2S and a molecular weight of 423.80 g/mol. Its IUPAC name is tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
PubChem CID107251464
Molecular FormulaC16H24BrClN2O2S
Molecular Weight423.80 g/mol
Exact Mass422.04
IUPAC Nametert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-8-10-5-4-6-13(10)19-9-11-7-12(17)14(18)23-11/h7,10,13,19H,4-6,8-9H2,1-3H3,(H,20,21)
InChIKeyMBHIYDNWNZZTHK-UHFFFAOYSA-N
XLogP4.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-[(5-chlorothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate
CID 103695515
tert-butyl N-[[2-[(3-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103750525
tert-butyl N-[[2-[(5-methylfuran-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103695771
tert-butyl N-[[2-[(3-chlorophenyl)methylamino]cyclohexyl]methyl]carbamate
CID 113242210
tert-butyl N-[[2-(thiadiazol-4-ylmethylamino)cyclopentyl]methyl]carbamate
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tert-butyl N-[[2-[(5-methyl-1,3-oxazol-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103275588
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate
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tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 102673272
tert-butyl N-[[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103695728
tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate (CID 107251464) is tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1NCc1cc(Br)c(Cl)s1.
What is the InChIKey of tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
The InChIKey is MBHIYDNWNZZTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-8-10-5-4-6-13(10)19-9-11-7-12(17)14(18)23-11/h7,10,13,19H,4-6,8-9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate has a molecular weight of 423.80 g/mol, XLogP of 4.95, 5 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]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 107251464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).