N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide

C18H20N4O2S — CID 86864873

IUPACN-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C18H20N4O2S/c19-8-4-11-22(14-15-5-1-9-20-13-15)17(23)7-2-10-21-18(24)16-6-3-12-25-16/h1,3,5-6,9,12-13H,2,4,7,10-11,14H2,(H,21,24)
InChIKeyRDIKMEVVRCUIIA-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.60
Rot. Bonds9

About N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 86864873) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID86864873
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C18H20N4O2S/c19-8-4-11-22(14-15-5-1-9-20-13-15)17(23)7-2-10-21-18(24)16-6-3-12-25-16/h1,3,5-6,9,12-13H,2,4,7,10-11,14H2,(H,21,24)
InChIKeyRDIKMEVVRCUIIA-UHFFFAOYSA-N
XLogP2.60
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)thiophene-2-carboxamide
CID 60656092
3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78800494
N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide
CID 134013361
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
CID 43911955
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
N-(2-cyanoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 86864868
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide (CID 86864873) is N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide is N#CCCN(Cc1cccnc1)C(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is RDIKMEVVRCUIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c19-8-4-11-22(14-15-5-1-9-20-13-15)17(23)7-2-10-21-18(24)16-6-3-12-25-16/h1,3,5-6,9,12-13H,2,4,7,10-11,14H2,(H,21,24).
What are the key properties of N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 86864873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).