N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide

C23H26N5O4PS — CID 166171143

IUPACN-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
SMILESCCC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(P(C)(C)=O)ns2)c1OC
InChIInChI=1S/C23H26N5O4PS/c1-5-18(29)15-12-24-19(26-21(30)13-9-10-13)11-17(15)25-16-8-6-7-14(20(16)32-2)22-27-23(28-34-22)33(3,4)31/h6-8,11-13H,5,9-10H2,1-4H3,(H2,24,25,26,30)
InChIKeyIKXZGMCREVIGCJ-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.54
Rot. Bonds9

About N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide

N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 166171143) has the molecular formula C23H26N5O4PS and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
PubChem CID166171143
Molecular FormulaC23H26N5O4PS
Molecular Weight499.53 g/mol
Exact Mass499.14
IUPAC NameN-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
SMILESCCC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(P(C)(C)=O)ns2)c1OC
InChIInChI=1S/C23H26N5O4PS/c1-5-18(29)15-12-24-19(26-21(30)13-9-10-13)11-17(15)25-16-8-6-7-14(20(16)32-2)22-27-23(28-34-22)33(3,4)31/h6-8,11-13H,5,9-10H2,1-4H3,(H2,24,25,26,30)
InChIKeyIKXZGMCREVIGCJ-UHFFFAOYSA-N
XLogP4.54
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methoxy-3-pyrazin-2-ylanilino)-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
CID 170318082
N-[5-(ethylaminocarbamoyl)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 171532642
4-(3-carbamoyl-2-methoxyanilino)-6-(cyclopropanecarbonylamino)-N-ethylpyridine-3-carboxamide
CID 170281200
N-[5-acetyl-4-[3-(5-fluoro-2-pyridinyl)-2-methoxyanilino]-2-pyridinyl]cyclopropanecarboxamide
CID 166492549
2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 162355155
cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 170209250
4-[3-(5-butyl-1,2,4-oxadiazol-3-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 175957194
N-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide;methane
CID 161137415
6-(cyclopropanecarbonylamino)-4-[3-(5-dicyclopropylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridine-3-carboxamide
CID 170719755
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-spiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965831
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-N-methylpyridine-3-carboxamide
CID 138645799
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157020994

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide (CID 166171143) is N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide is CCC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(P(C)(C)=O)ns2)c1OC.
What is the InChIKey of N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is IKXZGMCREVIGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5O4PS/c1-5-18(29)15-12-24-19(26-21(30)13-9-10-13)11-17(15)25-16-8-6-7-14(20(16)32-2)22-27-23(28-34-22)33(3,4)31/h6-8,11-13H,5,9-10H2,1-4H3,(H2,24,25,26,30).
What are the key properties of N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 499.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-dimethylphosphoryl-1,2,4-thiadiazol-5-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 166171143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).