N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C22H25N5O3S — CID 38199173

IUPACN-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C22H25N5O3S/c1-15-3-2-4-16(13-15)20-24-25-22(31)27(20)11-7-19(28)23-18-5-9-26(10-6-18)21(29)17-8-12-30-14-17/h2-4,8,12-14,18H,5-7,9-11H2,1H3,(H,23,28)(H,25,31)
InChIKeyUTHRLSDDPCBWKS-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.32
Rot. Bonds6

About N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 38199173) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID38199173
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C22H25N5O3S/c1-15-3-2-4-16(13-15)20-24-25-22(31)27(20)11-7-19(28)23-18-5-9-26(10-6-18)21(29)17-8-12-30-14-17/h2-4,8,12-14,18H,5-7,9-11H2,1H3,(H,23,28)(H,25,31)
InChIKeyUTHRLSDDPCBWKS-UHFFFAOYSA-N
XLogP3.32
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78810543
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide
CID 38199247
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 86868642
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 78843642
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 78837274
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]propanamide
CID 100611049
5-(2,5-dimethylphenoxy)-N-[1-(furan-3-carbonyl)piperidin-4-yl]pentanamide
CID 47882723
2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 34263991
N-[(3-methyloxetan-3-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99122946
tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate
CID 31122031

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 38199173) is N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCN(C(=O)c3ccoc3)CC2)c1.
What is the InChIKey of N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is UTHRLSDDPCBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-3-2-4-16(13-15)20-24-25-22(31)27(20)11-7-19(28)23-18-5-9-26(10-6-18)21(29)17-8-12-30-14-17/h2-4,8,12-14,18H,5-7,9-11H2,1H3,(H,23,28)(H,25,31).
What are the key properties of N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 439.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 38199173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).