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

C23H21ClFN5O2S — CID 18728137

IUPACN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C23H21ClFN5O2S/c24-15-5-7-19(27-13-15)29-23(32)20-18(8-11-33-20)28-22(31)16-6-4-14(12-17(16)25)21(26)30-9-2-1-3-10-30/h4-8,11-13,26H,1-3,9-10H2,(H,28,31)(H,27,29,32)/b26-21-
InChIKeyYGFGXCGUAGEHJU-QLYXXIJNSA-N
MW485.97 g/mol
LogP5.25
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 18728137) has the molecular formula C23H21ClFN5O2S and a molecular weight of 485.97 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID18728137
Molecular FormulaC23H21ClFN5O2S
Molecular Weight485.97 g/mol
Exact Mass485.11
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
InChIInChI=1S/C23H21ClFN5O2S/c24-15-5-7-19(27-13-15)29-23(32)20-18(8-11-33-20)28-22(31)16-6-4-14(12-17(16)25)21(26)30-9-2-1-3-10-30/h4-8,11-13,26H,1-3,9-10H2,(H,28,31)(H,27,29,32)/b26-21-
InChIKeyYGFGXCGUAGEHJU-QLYXXIJNSA-N
XLogP5.25
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.25
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 18728137) is N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is YGFGXCGUAGEHJU-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c24-15-5-7-19(27-13-15)29-23(32)20-18(8-11-33-20)28-22(31)16-6-4-14(12-17(16)25)21(26)30-9-2-1-3-10-30/h4-8,11-13,26H,1-3,9-10H2,(H,28,31)(H,27,29,32)/b26-21-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 485.97 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 18728137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).