tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate

C15H25N3O4S — CID 107253855

IUPACtert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O4S/c1-5-6-12(9-17-14(19)22-15(2,3)4)16-8-11-7-13(18(20)21)23-10-11/h7,10,12,16H,5-6,8-9H2,1-4H3,(H,17,19)
InChIKeyYNQRYZMDGZKITE-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.44
Rot. Bonds8

About tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate

tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate (PubChem CID 107253855) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
PubChem CID107253855
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O4S/c1-5-6-12(9-17-14(19)22-15(2,3)4)16-8-11-7-13(18(20)21)23-10-11/h7,10,12,16H,5-6,8-9H2,1-4H3,(H,17,19)
InChIKeyYNQRYZMDGZKITE-UHFFFAOYSA-N
XLogP3.44
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992
tert-butyl N-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253463
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253581
tert-butyl N-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253580
tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate
CID 107256585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate (CID 107253855) is tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate?
The InChIKey is YNQRYZMDGZKITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-5-6-12(9-17-14(19)22-15(2,3)4)16-8-11-7-13(18(20)21)23-10-11/h7,10,12,16H,5-6,8-9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate has a molecular weight of 343.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate is sourced from PubChem (CID 107253855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).