N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide

C14H19N3O4S2 — CID 55658583

IUPACN-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC1(N2CCOCC2)CCSC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H19N3O4S2/c18-13(11-1-2-12(23-11)17(19)20)15-9-14(3-8-22-10-14)16-4-6-21-7-5-16/h1-2H,3-10H2,(H,15,18)
InChIKeyDBIBFODVKJMFFK-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.59
Rot. Bonds5

About N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide

N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 55658583) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide
PubChem CID55658583
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC NameN-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC1(N2CCOCC2)CCSC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H19N3O4S2/c18-13(11-1-2-12(23-11)17(19)20)15-9-14(3-8-22-10-14)16-4-6-21-7-5-16/h1-2H,3-10H2,(H,15,18)
InChIKeyDBIBFODVKJMFFK-UHFFFAOYSA-N
XLogP1.59
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide
CID 55658287
N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 79040020
2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide
CID 36532677
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
4-benzamido-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
CID 55658360
5-bromo-N-[(1-morpholin-4-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 30255015
5-methyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]pyrazine-2-carboxamide
CID 39155566
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 39910206
1-benzyl-3-methyl-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 124628906
1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503

Frequently Asked Questions

What is the IUPAC name of N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide (CID 55658583) is N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide is O=C(NCC1(N2CCOCC2)CCSC1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is DBIBFODVKJMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c18-13(11-1-2-12(23-11)17(19)20)15-9-14(3-8-22-10-14)16-4-6-21-7-5-16/h1-2H,3-10H2,(H,15,18).
What are the key properties of N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide?
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55658583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).