N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide

C22H27N3O6S — CID 142213553

IUPACN-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide
SMILESCC(=O)S(=O)NC(=O)c1ccc(NC(=O)c2cc(OCC(C)C)cc(OC(C)C)c2)nc1
InChIInChI=1S/C22H27N3O6S/c1-13(2)12-30-18-8-17(9-19(10-18)31-14(3)4)21(27)24-20-7-6-16(11-23-20)22(28)25-32(29)15(5)26/h6-11,13-14H,12H2,1-5H3,(H,25,28)(H,23,24,27)
InChIKeyPSIJQBIDGQCZIT-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.10
Rot. Bonds8

About N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide

N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide (PubChem CID 142213553) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide
PubChem CID142213553
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide
SMILESCC(=O)S(=O)NC(=O)c1ccc(NC(=O)c2cc(OCC(C)C)cc(OC(C)C)c2)nc1
InChIInChI=1S/C22H27N3O6S/c1-13(2)12-30-18-8-17(9-19(10-18)31-14(3)4)21(27)24-20-7-6-16(11-23-20)22(28)25-32(29)15(5)26/h6-11,13-14H,12H2,1-5H3,(H,25,28)(H,23,24,27)
InChIKeyPSIJQBIDGQCZIT-UHFFFAOYSA-N
XLogP3.10
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-3-(2-methylpropoxy)-5-propan-2-yloxybenzamide
CID 59736028
6-[(3-methyl-5-propan-2-yloxybenzoyl)amino]pyridine-3-carboxylic acid
CID 142197580
2-(2-methylpropoxy)-6-propan-2-yloxy-N-(5-prop-1-en-2-yl-2-pyridinyl)pyridine-4-carboxamide
CID 143828066
methyl 6-[[3-hydroxy-5-[(2S)-2-methoxypropoxy]benzoyl]amino]pyridine-3-carboxylate
CID 67485037
N-(5-acetyl-2-pyridinyl)-3,5-bis(phenylmethoxy)benzamide
CID 142197494
N-(4-fluorophenyl)sulfonyl-6-[[3-propan-2-yloxy-5-(2-thiophen-3-ylethoxy)benzoyl]amino]pyridine-3-carboxamide
CID 59735993
methyl 6-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylate
CID 58852339
N-(5-chloro-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 33327699
3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide
CID 59735852
6-[[3-propan-2-yloxy-5-(2-thiophen-3-ylethoxy)benzoyl]amino]-N-pyridin-3-ylsulfonylpyridine-3-carboxamide
CID 59735836
N-[4-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142469
6-hydrazinyl-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 62241267

Frequently Asked Questions

What is the IUPAC name of N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide?
The IUPAC name of N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide (CID 142213553) is N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide is CC(=O)S(=O)NC(=O)c1ccc(NC(=O)c2cc(OCC(C)C)cc(OC(C)C)c2)nc1.
What is the InChIKey of N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide?
The InChIKey is PSIJQBIDGQCZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13(2)12-30-18-8-17(9-19(10-18)31-14(3)4)21(27)24-20-7-6-16(11-23-20)22(28)25-32(29)15(5)26/h6-11,13-14H,12H2,1-5H3,(H,25,28)(H,23,24,27).
What are the key properties of N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide?
N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetylsulfinyl-6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 142213553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).