N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide

C21H22N4O3S2 — CID 6497508

IUPACN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(CSCc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H22N4O3S2/c26-19(16-8-10-25(11-9-16)20(27)17-7-4-12-28-17)22-21-24-23-18(30-21)14-29-13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,22,24,26)
InChIKeyGSGOXNALINDEPQ-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.06
Rot. Bonds7

About N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide (PubChem CID 6497508) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
PubChem CID6497508
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(CSCc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H22N4O3S2/c26-19(16-8-10-25(11-9-16)20(27)17-7-4-12-28-17)22-21-24-23-18(30-21)14-29-13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,22,24,26)
InChIKeyGSGOXNALINDEPQ-UHFFFAOYSA-N
XLogP4.06
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(furan-2-carbonyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 6463563
1-(furan-2-carbonyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27831080
(3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 29410855
1-(furan-2-carbonyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 16564266
1-(furan-2-carbonyl)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 39189511
1-(furan-2-carbonyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 17081700
(3R)-N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9402439
1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17119367
1-(furan-2-carbonyl)-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 134008364
N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224187
methyl 2-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 18103775
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 39279841

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide (CID 6497508) is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide is O=C(Nc1nnc(CSCc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is GSGOXNALINDEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-19(16-8-10-25(11-9-16)20(27)17-7-4-12-28-17)22-21-24-23-18(30-21)14-29-13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,22,24,26).
What are the key properties of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide?
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 6497508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).