N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide

C22H23N5O3S — CID 86936617

IUPACN-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)cc1)c1ccco1
InChIInChI=1S/C22H23N5O3S/c28-20(18-4-2-12-30-18)23-16-7-5-14(6-8-16)21(29)26-11-1-3-15(13-26)19-24-25-22(31)27(19)17-9-10-17/h2,4-8,12,15,17H,1,3,9-11,13H2,(H,23,28)(H,25,31)
InChIKeyIBDRIBGMMYJLCO-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.14
Rot. Bonds5

About N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide

N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide (PubChem CID 86936617) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
PubChem CID86936617
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)cc1)c1ccco1
InChIInChI=1S/C22H23N5O3S/c28-20(18-4-2-12-30-18)23-16-7-5-14(6-8-16)21(29)26-11-1-3-15(13-26)19-24-25-22(31)27(19)17-9-10-17/h2,4-8,12,15,17H,1,3,9-11,13H2,(H,23,28)(H,25,31)
InChIKeyIBDRIBGMMYJLCO-UHFFFAOYSA-N
XLogP4.14
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.14
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-[4-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 86935480
N-[4-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 9035306
N-[4-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 86946923
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 97104768
N-(4-fluorophenyl)-5-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817034
N-[5-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 86935485
ethyl 1-[4-(furan-2-carbonylamino)benzoyl]piperidine-4-carboxylate
CID 27555217
N-[4-(2-pyridin-4-ylpyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 24670276
N-(4-chlorophenyl)-5-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817085
N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088399
1-(3,5-dimethylbenzoyl)-N-[3-(furan-2-carbonylamino)phenyl]piperidine-3-carboxamide
CID 46490620
N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide
CID 86936616

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide (CID 86936617) is N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)cc1)c1ccco1.
What is the InChIKey of N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide?
The InChIKey is IBDRIBGMMYJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-20(18-4-2-12-30-18)23-16-7-5-14(6-8-16)21(29)26-11-1-3-15(13-26)19-24-25-22(31)27(19)17-9-10-17/h2,4-8,12,15,17H,1,3,9-11,13H2,(H,23,28)(H,25,31).
What are the key properties of N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide?
N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 86936617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).