(3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide

C22H23N3O5S — CID 51933769

IUPAC(3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCN(C(=O)c4ccoc4)C3)n2)c1
InChIInChI=1S/C22H23N3O5S/c1-28-16-5-6-19(29-2)17(10-16)18-13-31-22(23-18)24-20(26)14-4-3-8-25(11-14)21(27)15-7-9-30-12-15/h5-7,9-10,12-14H,3-4,8,11H2,1-2H3,(H,23,24,26)/t14-/m0/s1
InChIKeyFIRSXOFRRNCWSO-AWEZNQCLSA-N
MW441.51 g/mol
LogP3.91
Rot. Bonds6

About (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide

(3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide (PubChem CID 51933769) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
PubChem CID51933769
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCN(C(=O)c4ccoc4)C3)n2)c1
InChIInChI=1S/C22H23N3O5S/c1-28-16-5-6-19(29-2)17(10-16)18-13-31-22(23-18)24-20(26)14-4-3-8-25(11-14)21(27)15-7-9-30-12-15/h5-7,9-10,12-14H,3-4,8,11H2,1-2H3,(H,23,24,26)/t14-/m0/s1
InChIKeyFIRSXOFRRNCWSO-AWEZNQCLSA-N
XLogP3.91
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide (CID 51933769) is (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide is COc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCN(C(=O)c4ccoc4)C3)n2)c1.
What is the InChIKey of (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is FIRSXOFRRNCWSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-28-16-5-6-19(29-2)17(10-16)18-13-31-22(23-18)24-20(26)14-4-3-8-25(11-14)21(27)15-7-9-30-12-15/h5-7,9-10,12-14H,3-4,8,11H2,1-2H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide?
(3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 51933769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).