N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide

C17H13ClFN3O3S2 — CID 54670222

IUPACN-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H13ClFN3O3S2/c1-10-16(27(24,25)9-11-5-6-12(18)8-13(11)19)26-17(21-10)22-15(23)14-4-2-3-7-20-14/h2-8H,9H2,1H3,(H,21,22,23)
InChIKeyIHQRXKJHRXSHBS-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.87
Rot. Bonds5

About N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide

N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide (PubChem CID 54670222) has the molecular formula C17H13ClFN3O3S2 and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
PubChem CID54670222
Molecular FormulaC17H13ClFN3O3S2
Molecular Weight425.89 g/mol
Exact Mass425.01
IUPAC NameN-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C17H13ClFN3O3S2/c1-10-16(27(24,25)9-11-5-6-12(18)8-13(11)19)26-17(21-10)22-15(23)14-4-2-3-7-20-14/h2-8H,9H2,1H3,(H,21,22,23)
InChIKeyIHQRXKJHRXSHBS-UHFFFAOYSA-N
XLogP3.87
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide (CID 54670222) is N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide is Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F.
What is the InChIKey of N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is IHQRXKJHRXSHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S2/c1-10-16(27(24,25)9-11-5-6-12(18)8-13(11)19)26-17(21-10)22-15(23)14-4-2-3-7-20-14/h2-8H,9H2,1H3,(H,21,22,23).
What are the key properties of N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 425.89 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 54670222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).