N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid

C16H16ClF3N4O4S — CID 87176837

IUPACN-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cnc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN4O2S.C2HF3O2/c1-4-11(21)19-10-5-9(6-16-13(10)15)12-7(2)17-14(22-12)18-8(3)20;3-2(4,5)1(6)7/h5-6H,4H2,1-3H3,(H,19,21)(H,17,18,20);(H,6,7)
InChIKeyXGTODNDSYUYXET-UHFFFAOYSA-N
MW452.84 g/mol
LogP4.11
Rot. Bonds4

About N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid

N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 87176837) has the molecular formula C16H16ClF3N4O4S and a molecular weight of 452.84 g/mol. Its IUPAC name is N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID87176837
Molecular FormulaC16H16ClF3N4O4S
Molecular Weight452.84 g/mol
Exact Mass452.05
IUPAC NameN-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cnc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN4O2S.C2HF3O2/c1-4-11(21)19-10-5-9(6-16-13(10)15)12-7(2)17-14(22-12)18-8(3)20;3-2(4,5)1(6)7/h5-6H,4H2,1-3H3,(H,19,21)(H,17,18,20);(H,6,7)
InChIKeyXGTODNDSYUYXET-UHFFFAOYSA-N
XLogP4.11
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[6-chloro-5-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 87176939
N-[5-[6-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87176911
N-[5-[6-chloro-5-[(1-methylimidazol-4-yl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11676261
N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87177013
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 86620385
N-[5-[6-chloro-5-[(4-fluorophenyl)sulfonyl-methylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87177223
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 87177165
tert-butyl N-[2-[[5-[6-chloro-5-[(4-phenylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 121445780
N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 87176825
N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide
CID 134203947
N-[5-[2-[(2-chloro-3-pyridinyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11291515
N-[4-chloro-5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 171646338

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid (CID 87176837) is N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cnc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XGTODNDSYUYXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S.C2HF3O2/c1-4-11(21)19-10-5-9(6-16-13(10)15)12-7(2)17-14(22-12)18-8(3)20;3-2(4,5)1(6)7/h5-6H,4H2,1-3H3,(H,19,21)(H,17,18,20);(H,6,7).
What are the key properties of N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid?
N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.84 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chloro-3-pyridinyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87176837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).