N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C18H16ClFN4O3S2 — CID 87177223

IUPACN-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(N(C)S(=O)(=O)c3ccc(F)cc3)c2)s1
InChIInChI=1S/C18H16ClFN4O3S2/c1-10-16(28-18(22-10)23-11(2)25)12-8-15(17(19)21-9-12)24(3)29(26,27)14-6-4-13(20)5-7-14/h4-9H,1-3H3,(H,22,23,25)
InChIKeyCONZGCRGCLLFKJ-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.09
Rot. Bonds5

About N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 87177223) has the molecular formula C18H16ClFN4O3S2 and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID87177223
Molecular FormulaC18H16ClFN4O3S2
Molecular Weight454.94 g/mol
Exact Mass454.03
IUPAC NameN-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(N(C)S(=O)(=O)c3ccc(F)cc3)c2)s1
InChIInChI=1S/C18H16ClFN4O3S2/c1-10-16(28-18(22-10)23-11(2)25)12-8-15(17(19)21-9-12)24(3)29(26,27)14-6-4-13(20)5-7-14/h4-9H,1-3H3,(H,22,23,25)
InChIKeyCONZGCRGCLLFKJ-UHFFFAOYSA-N
XLogP4.09
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 87177223) is N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cnc(Cl)c(N(C)S(=O)(=O)c3ccc(F)cc3)c2)s1.
What is the InChIKey of N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is CONZGCRGCLLFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S2/c1-10-16(28-18(22-10)23-11(2)25)12-8-15(17(19)21-9-12)24(3)29(26,27)14-6-4-13(20)5-7-14/h4-9H,1-3H3,(H,22,23,25).
What are the key properties of N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 454.94 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87177223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).