tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate

C16H25BrN2O2S — CID 103720142

IUPACtert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCc2ccc(Br)s2)C1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-12-6-4-5-11(9-12)18-10-13-7-8-14(17)22-13/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyACFQQZUJYFMGQR-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate

tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate (PubChem CID 103720142) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate
PubChem CID103720142
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Nametert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCc2ccc(Br)s2)C1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-12-6-4-5-11(9-12)18-10-13-7-8-14(17)22-13/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyACFQQZUJYFMGQR-UHFFFAOYSA-N
XLogP4.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107238273
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255611
tert-butyl N-[3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)cyclopentyl]carbamate
CID 103719834
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[2-[(5-methylthiophen-2-yl)methylamino]cyclopentyl]carbamate
CID 103917367
tert-butyl N-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103720143
N-[(5-bromothiophen-2-yl)methyl]cyclododecanamine
CID 63452326
tert-butyl N-[3-(1,2-oxazol-5-ylmethylamino)cyclopentyl]carbamate
CID 106415109
tert-butyl N-[3-[2-(furan-2-yl)ethylamino]cyclohexyl]carbamate
CID 103720087
tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 99630915
tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 103720141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate (CID 103720142) is tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(NCc2ccc(Br)s2)C1.
What is the InChIKey of tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate?
The InChIKey is ACFQQZUJYFMGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-12-6-4-5-11(9-12)18-10-13-7-8-14(17)22-13/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate has a molecular weight of 389.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 103720142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).