5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide

C18H21N3O4S — CID 39643717

IUPAC5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-16(21(23)24)10-17(26-13)18(22)19-11-14-2-4-15(5-3-14)12-20-6-8-25-9-7-20/h2-5,10H,6-9,11-12H2,1H3,(H,19,22)
InChIKeyIIPUHBFBMCMWAW-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.73
Rot. Bonds6

About 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide

5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide (PubChem CID 39643717) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide
PubChem CID39643717
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-16(21(23)24)10-17(26-13)18(22)19-11-14-2-4-15(5-3-14)12-20-6-8-25-9-7-20/h2-5,10H,6-9,11-12H2,1H3,(H,19,22)
InChIKeyIIPUHBFBMCMWAW-UHFFFAOYSA-N
XLogP2.73
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
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'}

Analyze 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 31445799
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 18117454
3,4-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17397484
3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24549522
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
5-amino-2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 120640346
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
5-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 29475175
3-acetamido-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 78876482
1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
CID 20616566
3,4,5-trimethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 27890450
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide (CID 39643717) is 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide?
The InChIKey is IIPUHBFBMCMWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-16(21(23)24)10-17(26-13)18(22)19-11-14-2-4-15(5-3-14)12-20-6-8-25-9-7-20/h2-5,10H,6-9,11-12H2,1H3,(H,19,22).
What are the key properties of 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide?
5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 39643717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).