4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid

C27H23N5O3S3 — CID 87228824

IUPAC4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C27H23N5O3S3/c33-27(34)32-11-7-17(8-12-32)21-16-37-26(30-21)31-25-22(35-18-4-2-1-3-5-18)14-19(15-29-25)38-23-6-10-28-20-9-13-36-24(20)23/h1-6,9-10,13-17H,7-8,11-12H2,(H,33,34)(H,29,30,31)
InChIKeyRCFYSJKTGOTEAU-UHFFFAOYSA-N
MW561.71 g/mol
LogP7.69
Rot. Bonds7

About 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid

4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid (PubChem CID 87228824) has the molecular formula C27H23N5O3S3 and a molecular weight of 561.71 g/mol. Its IUPAC name is 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
PubChem CID87228824
Molecular FormulaC27H23N5O3S3
Molecular Weight561.71 g/mol
Exact Mass561.10
IUPAC Name4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C27H23N5O3S3/c33-27(34)32-11-7-17(8-12-32)21-16-37-26(30-21)31-25-22(35-18-4-2-1-3-5-18)14-19(15-29-25)38-23-6-10-28-20-9-13-36-24(20)23/h1-6,9-10,13-17H,7-8,11-12H2,(H,33,34)(H,29,30,31)
InChIKeyRCFYSJKTGOTEAU-UHFFFAOYSA-N
XLogP7.69
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid (CID 87228824) is 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is RCFYSJKTGOTEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S3/c33-27(34)32-11-7-17(8-12-32)21-16-37-26(30-21)31-25-22(35-18-4-2-1-3-5-18)14-19(15-29-25)38-23-6-10-28-20-9-13-36-24(20)23/h1-6,9-10,13-17H,7-8,11-12H2,(H,33,34)(H,29,30,31).
What are the key properties of 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid?
4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 561.71 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87228824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).