N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

C20H25N3O4S — CID 39910206

IUPACN-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(N2CCOCC2)CCCCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H25N3O4S/c24-19(18-13-15-12-16(23(25)26)4-5-17(15)28-18)21-14-20(6-2-1-3-7-20)22-8-10-27-11-9-22/h4-5,12-13H,1-3,6-11,14H2,(H,21,24)
InChIKeyBUWQYVHOVSODKP-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.57
Rot. Bonds5

About N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 39910206) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID39910206
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1(N2CCOCC2)CCCCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H25N3O4S/c24-19(18-13-15-12-16(23(25)26)4-5-17(15)28-18)21-14-20(6-2-1-3-7-20)22-8-10-27-11-9-22/h4-5,12-13H,1-3,6-11,14H2,(H,21,24)
InChIKeyBUWQYVHOVSODKP-UHFFFAOYSA-N
XLogP3.57
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.57
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'}

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Related Compounds

N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 46512703
N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 39910313
5-bromo-N-[(1-morpholin-4-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 30255015
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 43040015
4-chloro-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzamide
CID 18150649
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 55658583
2-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-nitrobenzamide
CID 43005191
2-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitrobenzamide
CID 55658287
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31328585
N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 30771170
4-ethoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-nitrobenzamide
CID 39752666
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111003827

Frequently Asked Questions

What is the IUPAC name of N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 39910206) is N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is O=C(NCC1(N2CCOCC2)CCCCC1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is BUWQYVHOVSODKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c24-19(18-13-15-12-16(23(25)26)4-5-17(15)28-18)21-14-20(6-2-1-3-7-20)22-8-10-27-11-9-22/h4-5,12-13H,1-3,6-11,14H2,(H,21,24).
What are the key properties of N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 39910206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).