tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate

C15H25N3O5S — CID 114078129

IUPACtert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate
SMILESCC(O)CN(CCNCc1ccc([N+](=O)[O-])s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O5S/c1-11(19)10-17(14(20)23-15(2,3)4)8-7-16-9-12-5-6-13(24-12)18(21)22/h5-6,11,16,19H,7-10H2,1-4H3
InChIKeyDKHIIXUAGWNVAV-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.36
Rot. Bonds8

About tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate

tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate (PubChem CID 114078129) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate
PubChem CID114078129
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Nametert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate
SMILESCC(O)CN(CCNCc1ccc([N+](=O)[O-])s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O5S/c1-11(19)10-17(14(20)23-15(2,3)4)8-7-16-9-12-5-6-13(24-12)18(21)22/h5-6,11,16,19H,7-10H2,1-4H3
InChIKeyDKHIIXUAGWNVAV-UHFFFAOYSA-N
XLogP2.36
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257292
tert-butyl N-[2-[(5-ethylfuran-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257164
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257286
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153
tert-butyl N-(2-hydroxypropyl)-N-[2-[(3-methoxy-2-methylpropyl)amino]ethyl]carbamate
CID 107257320
tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204
tert-butyl N-(2-hydroxypropyl)-N-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]carbamate
CID 107257062
tert-butyl N-(2-hydroxypropyl)-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 107257059
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxolan-2-ylmethylamino)ethyl]carbamate
CID 107257139
tert-butyl N-[2-[1-(furan-3-yl)ethylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257084
tert-butyl N-[2-(1,1-difluoropropan-2-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257185
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxetan-3-ylamino)ethyl]carbamate
CID 107257085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate (CID 114078129) is tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate is CC(O)CN(CCNCc1ccc([N+](=O)[O-])s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate?
The InChIKey is DKHIIXUAGWNVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-11(19)10-17(14(20)23-15(2,3)4)8-7-16-9-12-5-6-13(24-12)18(21)22/h5-6,11,16,19H,7-10H2,1-4H3.
What are the key properties of tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate?
tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate has a molecular weight of 359.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 114078129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).