N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide

C20H21N5O4S — CID 3243591

IUPACN-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccco1
InChIInChI=1S/C20H21N5O4S/c26-18(25-10-8-24(9-11-25)15-5-2-1-3-6-15)14-30-20-23-22-17(29-20)13-21-19(27)16-7-4-12-28-16/h1-7,12H,8-11,13-14H2,(H,21,27)
InChIKeyXXQVUMWPUKFKPD-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.03
Rot. Bonds7

About N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide

N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (PubChem CID 3243591) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
PubChem CID3243591
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccco1
InChIInChI=1S/C20H21N5O4S/c26-18(25-10-8-24(9-11-25)15-5-2-1-3-6-15)14-30-20-23-22-17(29-20)13-21-19(27)16-7-4-12-28-16/h1-7,12H,8-11,13-14H2,(H,21,27)
InChIKeyXXQVUMWPUKFKPD-UHFFFAOYSA-N
XLogP2.03
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-{[5-({[(4-Chlorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4083856
2-{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 653683
2-[[5-(Furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155765
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2667960
N-{[5-({2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-furamide
CID 3239607
N-[(5-{[2-(cyclopentylamino)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 3242346
N-({5-[(2-azepan-1-yl-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)-2-furamide
CID 3245805
N-{[5-({[(3-Chlorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 3527826
N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 3597469
N-[(5-{[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 4074362
N-{[5-({[(3-Fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4074952
N-{[5-({[(5-Chloro-2-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4576890

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide (CID 3243591) is N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccco1.
What is the InChIKey of N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
The InChIKey is XXQVUMWPUKFKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-18(25-10-8-24(9-11-25)15-5-2-1-3-6-15)14-30-20-23-22-17(29-20)13-21-19(27)16-7-4-12-28-16/h1-7,12H,8-11,13-14H2,(H,21,27).
What are the key properties of N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide?
N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3243591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).