3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide

C27H29N5O4S2 — CID 11649700

IUPAC3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1
InChIInChI=1S/C27H29N5O4S2/c1-36-24-13-12-23-26(31-24)37-27(30-23)32-25(33)22(15-18-5-2-3-6-18)20-8-10-21(11-9-20)38(34,35)29-17-19-7-4-14-28-16-19/h4,7-14,16,18,22,29H,2-3,5-6,15,17H2,1H3,(H,30,32,33)
InChIKeyVPAHKACDRIEKRM-UHFFFAOYSA-N
MW551.69 g/mol
LogP4.88
Rot. Bonds10

About 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide

3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide (PubChem CID 11649700) has the molecular formula C27H29N5O4S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide
PubChem CID11649700
Molecular FormulaC27H29N5O4S2
Molecular Weight551.69 g/mol
Exact Mass551.17
IUPAC Name3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1
InChIInChI=1S/C27H29N5O4S2/c1-36-24-13-12-23-26(31-24)37-27(30-23)32-25(33)22(15-18-5-2-3-6-18)20-8-10-21(11-9-20)38(34,35)29-17-19-7-4-14-28-16-19/h4,7-14,16,18,22,29H,2-3,5-6,15,17H2,1H3,(H,30,32,33)
InChIKeyVPAHKACDRIEKRM-UHFFFAOYSA-N
XLogP4.88
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide (CID 11649700) is 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide is COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1.
What is the InChIKey of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide?
The InChIKey is VPAHKACDRIEKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S2/c1-36-24-13-12-23-26(31-24)37-27(30-23)32-25(33)22(15-18-5-2-3-6-18)20-8-10-21(11-9-20)38(34,35)29-17-19-7-4-14-28-16-19/h4,7-14,16,18,22,29H,2-3,5-6,15,17H2,1H3,(H,30,32,33).
What are the key properties of 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide?
3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide has a molecular weight of 551.69 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(pyridin-3-ylmethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 11649700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).