N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide

C17H22N2O3S — CID 7695383

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3S/c1-10(18-16(20)14-2-3-15(23-14)19(21)22)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13H,4-9H2,1H3,(H,18,20)/t10-,11?,12?,13?,17?/m0/s1
InChIKeyJCBBTCFNEVPQJW-DKHPWKACSA-N
MW334.44 g/mol
LogP3.99
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide

N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide (PubChem CID 7695383) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
PubChem CID7695383
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3S/c1-10(18-16(20)14-2-3-15(23-14)19(21)22)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13H,4-9H2,1H3,(H,18,20)/t10-,11?,12?,13?,17?/m0/s1
InChIKeyJCBBTCFNEVPQJW-DKHPWKACSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-(1-adamantyl)ethyl]-5-methylthiophene-2-carboxamide
CID 8025209
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
N-[(1R)-1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide
CID 7269076
N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 79253129
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 43390314
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
N-[5-[1-(1-adamantyl)ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 17468523
N-(2-amino-1-cyclopentylethyl)-5-nitrothiophene-2-carboxamide
CID 106737535

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide (CID 7695383) is N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide is C[C@H](NC(=O)c1ccc([N+](=O)[O-])s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is JCBBTCFNEVPQJW-DKHPWKACSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-10(18-16(20)14-2-3-15(23-14)19(21)22)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13H,4-9H2,1H3,(H,18,20)/t10-,11?,12?,13?,17?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide?
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 7695383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).