N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide

C16H21N3O2S — CID 12831860

IUPACN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
SMILESCN(C)Cc1ccc(CSCCNC(=O)c2cccnc2)o1
InChIInChI=1S/C16H21N3O2S/c1-19(2)11-14-5-6-15(21-14)12-22-9-8-18-16(20)13-4-3-7-17-10-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,20)
InChIKeyFKIQKJLDQAGEJE-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds8

About N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide (PubChem CID 12831860) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
PubChem CID12831860
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
SMILESCN(C)Cc1ccc(CSCCNC(=O)c2cccnc2)o1
InChIInChI=1S/C16H21N3O2S/c1-19(2)11-14-5-6-15(21-14)12-22-9-8-18-16(20)13-4-3-7-17-10-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,20)
InChIKeyFKIQKJLDQAGEJE-UHFFFAOYSA-N
XLogP2.40
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol
CID 70357029
2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid
CID 70507423
N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
1-(3-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
CID 5082818
trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
CID 91772741
N-(5-iodopentyl)pyridine-3-carboxamide
CID 107322434
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-octadecylpyridine-3-carboxamide
CID 3547337
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea
CID 13210772
N-[3-(dimethylamino)-2-hydroxypropyl]pyridine-3-carboxamide
CID 110281404
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide (CID 12831860) is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide is CN(C)Cc1ccc(CSCCNC(=O)c2cccnc2)o1.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide?
The InChIKey is FKIQKJLDQAGEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-19(2)11-14-5-6-15(21-14)12-22-9-8-18-16(20)13-4-3-7-17-10-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,20).
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide?
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 12831860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).