3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

C28H31N3O4S — CID 144862914

IUPAC3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(C#Cc3cncc(C(N)=O)c3)c2)c1.OCCCSCCCO
InChIInChI=1S/C22H17N3O2.C6H14O2S/c1-15-4-2-6-18(10-15)22(27)25-20-7-3-5-16(12-20)8-9-17-11-19(21(23)26)14-24-13-17;7-3-1-5-9-6-2-4-8/h2-7,10-14H,1H3,(H2,23,26)(H,25,27);7-8H,1-6H2
InChIKeyFFNRPNDVSJZHHD-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.63
Rot. Bonds9

About 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 144862914) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID144862914
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(C#Cc3cncc(C(N)=O)c3)c2)c1.OCCCSCCCO
InChIInChI=1S/C22H17N3O2.C6H14O2S/c1-15-4-2-6-18(10-15)22(27)25-20-7-3-5-16(12-20)8-9-17-11-19(21(23)26)14-24-13-17;7-3-1-5-9-6-2-4-8/h2-7,10-14H,1H3,(H2,23,26)(H,25,27);7-8H,1-6H2
InChIKeyFFNRPNDVSJZHHD-UHFFFAOYSA-N
XLogP3.63
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 144862877
N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 118130069
5-hydroxy-N-(3-methylphenyl)pyridine-3-carboxamide
CID 63865627
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methylpyridine-3-carboxamide
CID 77072600
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-(4-chlorophenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 2822311
N-[3-(carbamothioylamino)phenyl]-3-methylbenzamide
CID 169358288
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081
5-(diethylamino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 109238900
ethane;3-methyl-N-pyridin-3-ylbenzamide
CID 145409327
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
2-methyl-4-[(3-methylbenzoyl)amino]benzamide
CID 126612438

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 144862914) is 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is Cc1cccc(C(=O)Nc2cccc(C#Cc3cncc(C(N)=O)c3)c2)c1.OCCCSCCCO.
What is the InChIKey of 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is FFNRPNDVSJZHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2.C6H14O2S/c1-15-4-2-6-18(10-15)22(27)25-20-7-3-5-16(12-20)8-9-17-11-19(21(23)26)14-24-13-17;7-3-1-5-9-6-2-4-8/h2-7,10-14H,1H3,(H2,23,26)(H,25,27);7-8H,1-6H2.
What are the key properties of 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?
3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfanyl)propan-1-ol;5-[2-[3-[(3-methylbenzoyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 144862914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).