tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate

C14H21BrN2O3S — CID 55590483

IUPACtert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O3S/c1-14(2,3)20-13(19)16-8-4-5-12(18)17-9-10-6-7-11(15)21-10/h6-7H,4-5,8-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyZKECZUKZZUYUGT-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate (PubChem CID 55590483) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
PubChem CID55590483
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Nametert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O3S/c1-14(2,3)20-13(19)16-8-4-5-12(18)17-9-10-6-7-11(15)21-10/h6-7H,4-5,8-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyZKECZUKZZUYUGT-UHFFFAOYSA-N
XLogP3.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
5-[(5-bromothiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 61011624
N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
CID 112728063
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[4-[(5-methylfuran-2-yl)methylamino]-4-oxobutyl]carbamate
CID 62525074
5-amino-N-[(5-bromothiophen-2-yl)methyl]hexanamide
CID 82852008
tert-butyl N-[3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887048
N-[(5-bromothiophen-2-yl)methyl]-2-(tert-butylamino)acetamide
CID 49488269
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884975
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate (CID 55590483) is tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate?
The InChIKey is ZKECZUKZZUYUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-14(2,3)20-13(19)16-8-4-5-12(18)17-9-10-6-7-11(15)21-10/h6-7H,4-5,8-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate has a molecular weight of 377.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55590483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).