2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole

C22H27N3O3S3 — CID 22678360

IUPAC2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole
SMILESCOc1ncccc1CN1CCC(CCc2scc(S(C)(=O)=O)c2-c2nccs2)CC1
InChIInChI=1S/C22H27N3O3S3/c1-28-21-17(4-3-9-23-21)14-25-11-7-16(8-12-25)5-6-18-20(22-24-10-13-29-22)19(15-30-18)31(2,26)27/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3
InChIKeyNTLUTQWJBDCPRR-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.52
Rot. Bonds8

About 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole

2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole (PubChem CID 22678360) has the molecular formula C22H27N3O3S3 and a molecular weight of 477.68 g/mol. Its IUPAC name is 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole
PubChem CID22678360
Molecular FormulaC22H27N3O3S3
Molecular Weight477.68 g/mol
Exact Mass477.12
IUPAC Name2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole
SMILESCOc1ncccc1CN1CCC(CCc2scc(S(C)(=O)=O)c2-c2nccs2)CC1
InChIInChI=1S/C22H27N3O3S3/c1-28-21-17(4-3-9-23-21)14-25-11-7-16(8-12-25)5-6-18-20(22-24-10-13-29-22)19(15-30-18)31(2,26)27/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3
InChIKeyNTLUTQWJBDCPRR-UHFFFAOYSA-N
XLogP4.52
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 118709536
CID 118709536
CID 118709532
CID 118709532
CID 118709534
CID 118709534
CID 118709681
CID 118709681
CID 118709683
CID 118709683
CID 53185045
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CID 56718971

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole?
The IUPAC name of 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole (CID 22678360) is 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole is COc1ncccc1CN1CCC(CCc2scc(S(C)(=O)=O)c2-c2nccs2)CC1.
What is the InChIKey of 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole?
The InChIKey is NTLUTQWJBDCPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S3/c1-28-21-17(4-3-9-23-21)14-25-11-7-16(8-12-25)5-6-18-20(22-24-10-13-29-22)19(15-30-18)31(2,26)27/h3-4,9-10,13,15-16H,5-8,11-12,14H2,1-2H3.
What are the key properties of 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole?
2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole has a molecular weight of 477.68 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-4-methylsulfonylthiophen-3-yl]-1,3-thiazole is sourced from PubChem (CID 22678360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).