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

C21H22N4O4S — CID 6497509

IUPAC1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
InChIInChI=1S/C21H22N4O4S/c1-28-16-6-3-2-5-15(16)13-18-23-24-21(30-18)22-19(26)14-8-10-25(11-9-14)20(27)17-7-4-12-29-17/h2-7,12,14H,8-11,13H2,1H3,(H,22,24,26)
InChIKeyNQXUOASYRYDMGI-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.22
Rot. Bonds6

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

1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 6497509) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID6497509
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
InChIInChI=1S/C21H22N4O4S/c1-28-16-6-3-2-5-15(16)13-18-23-24-21(30-18)22-19(26)14-8-10-25(11-9-14)20(27)17-7-4-12-29-17/h2-7,12,14H,8-11,13H2,1H3,(H,22,24,26)
InChIKeyNQXUOASYRYDMGI-UHFFFAOYSA-N
XLogP3.22
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 6497509) is 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1.
What is the InChIKey of 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is NQXUOASYRYDMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-28-16-6-3-2-5-15(16)13-18-23-24-21(30-18)22-19(26)14-8-10-25(11-9-14)20(27)17-7-4-12-29-17/h2-7,12,14H,8-11,13H2,1H3,(H,22,24,26).
What are the key properties of 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-carbonyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 6497509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).