N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide

C27H24F5N5O2S2 — CID 56943175

IUPACN-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc(C(F)(F)C(F)(F)F)c(C(=O)NCCN3CCCCC3)s2)cc1)c1cc2cccnc2s1
InChIInChI=1S/C27H24F5N5O2S2/c28-26(29,27(30,31)32)21-20(23(39)33-11-14-37-12-2-1-3-13-37)41-25(36-21)16-6-8-18(9-7-16)35-22(38)19-15-17-5-4-10-34-24(17)40-19/h4-10,15H,1-3,11-14H2,(H,33,39)(H,35,38)
InChIKeyQMGUKHHYCDHRNS-UHFFFAOYSA-N
MW609.65 g/mol
LogP6.54
Rot. Bonds8

About N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide

N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 56943175) has the molecular formula C27H24F5N5O2S2 and a molecular weight of 609.65 g/mol. Its IUPAC name is N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID56943175
Molecular FormulaC27H24F5N5O2S2
Molecular Weight609.65 g/mol
Exact Mass609.13
IUPAC NameN-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc(C(F)(F)C(F)(F)F)c(C(=O)NCCN3CCCCC3)s2)cc1)c1cc2cccnc2s1
InChIInChI=1S/C27H24F5N5O2S2/c28-26(29,27(30,31)32)21-20(23(39)33-11-14-37-12-2-1-3-13-37)41-25(36-21)16-6-8-18(9-7-16)35-22(38)19-15-17-5-4-10-34-24(17)40-19/h4-10,15H,1-3,11-14H2,(H,33,39)(H,35,38)
InChIKeyQMGUKHHYCDHRNS-UHFFFAOYSA-N
XLogP6.54
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 56943175) is N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccc(-c2nc(C(F)(F)C(F)(F)F)c(C(=O)NCCN3CCCCC3)s2)cc1)c1cc2cccnc2s1.
What is the InChIKey of N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QMGUKHHYCDHRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O2S2/c28-26(29,27(30,31)32)21-20(23(39)33-11-14-37-12-2-1-3-13-37)41-25(36-21)16-6-8-18(9-7-16)35-22(38)19-15-17-5-4-10-34-24(17)40-19/h4-10,15H,1-3,11-14H2,(H,33,39)(H,35,38).
What are the key properties of N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 609.65 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,1,2,2,2-pentafluoroethyl)-5-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 56943175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).