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

C24H24ClN5O2S — CID 10184434

IUPAC3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1
InChIInChI=1S/C24H24ClN5O2S/c25-18-9-10-20(27-15-18)29-24(32)21-19(11-14-33-21)28-23(31)17-7-5-16(6-8-17)22(26)30-12-3-1-2-4-13-30/h5-11,14-15,26H,1-4,12-13H2,(H,28,31)(H,27,29,32)/b26-22+
InChIKeyHMFFMLLFCFDYNO-XTCLZLMSSA-N
MW482.01 g/mol
LogP5.50
Rot. Bonds5

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

3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 10184434) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID10184434
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1
InChIInChI=1S/C24H24ClN5O2S/c25-18-9-10-20(27-15-18)29-24(32)21-19(11-14-33-21)28-23(31)17-7-5-16(6-8-17)22(26)30-12-3-1-2-4-13-30/h5-11,14-15,26H,1-4,12-13H2,(H,28,31)(H,27,29,32)/b26-22+
InChIKeyHMFFMLLFCFDYNO-XTCLZLMSSA-N
XLogP5.50
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.50
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 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (CID 10184434) is 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is [H]/N=C(\c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1.
What is the InChIKey of 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is HMFFMLLFCFDYNO-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c25-18-9-10-20(27-15-18)29-24(32)21-19(11-14-33-21)28-23(31)17-7-5-16(6-8-17)22(26)30-12-3-1-2-4-13-30/h5-11,14-15,26H,1-4,12-13H2,(H,28,31)(H,27,29,32)/b26-22+.
What are the key properties of 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 10184434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).