methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C13H19BrN2O3S — CID 47407367

IUPACmethyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)NC(CC(C)C)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O3S/c1-8(2)6-10(16-13(18)19-3)12(17)15-7-9-4-5-11(14)20-9/h4-5,8,10H,6-7H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyIFEDVUZXKYIPLU-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.90
Rot. Bonds6

About methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 47407367) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID47407367
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Namemethyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)NC(CC(C)C)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O3S/c1-8(2)6-10(16-13(18)19-3)12(17)15-7-9-4-5-11(14)20-9/h4-5,8,10H,6-7H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyIFEDVUZXKYIPLU-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
methyl N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351273
methyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407232
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377
methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700674
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-phenylacetamide
CID 93434478
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126000
2-(2-bromo-4-fluorophenoxy)-N-[(5-bromothiophen-2-yl)methyl]propanamide
CID 55690465
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-2-phenylacetamide
CID 54900213
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106110225

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 47407367) is methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)NC(CC(C)C)C(=O)NCc1ccc(Br)s1.
What is the InChIKey of methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IFEDVUZXKYIPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-8(2)6-10(16-13(18)19-3)12(17)15-7-9-4-5-11(14)20-9/h4-5,8,10H,6-7H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 363.28 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 47407367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).