N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide

C24H22ClFN4O2S — CID 159018584

IUPACN-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C24H22ClFN4O2S/c25-17-5-7-21(28-14-17)29-24(32)22-15(8-11-33-22)13-20(31)18-6-4-16(12-19(18)26)23(27)30-9-2-1-3-10-30/h4-8,11-12,14,27H,1-3,9-10,13H2,(H,28,29,32)/b27-23-
InChIKeyDRIUUZBVYCAASO-VYIQYICTSA-N
MW484.98 g/mol
LogP5.42
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide

N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 159018584) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID159018584
Molecular FormulaC24H22ClFN4O2S
Molecular Weight484.98 g/mol
Exact Mass484.11
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C24H22ClFN4O2S/c25-17-5-7-21(28-14-17)29-24(32)22-15(8-11-33-22)13-20(31)18-6-4-16(12-19(18)26)23(27)30-9-2-1-3-10-30/h4-8,11-12,14,27H,1-3,9-10,13H2,(H,28,29,32)/b27-23-
InChIKeyDRIUUZBVYCAASO-VYIQYICTSA-N
XLogP5.42
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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(R)-N-((2-(4-(2-(3-aminopropanamido)-3-(2,4-dichlorophenyl)propanoyl)piperazin-1-yl)pyridin-3-yl)methyl)thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide (CID 159018584) is N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is DRIUUZBVYCAASO-VYIQYICTSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c25-17-5-7-21(28-14-17)29-24(32)22-15(8-11-33-22)13-20(31)18-6-4-16(12-19(18)26)23(27)30-9-2-1-3-10-30/h4-8,11-12,14,27H,1-3,9-10,13H2,(H,28,29,32)/b27-23-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 484.98 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 159018584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).