N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide

C25H25FN4O3S2 — CID 155310942

IUPACN-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(NCCO)nc2s1
InChIInChI=1S/C25H25FN4O3S2/c26-16-1-7-19(8-2-16)33-20-9-12-30(13-10-20)18-5-3-17(4-6-18)28-23(32)21-15-22-24(34-21)29-25(35-22)27-11-14-31/h1-8,15,20,31H,9-14H2,(H,27,29)(H,28,32)
InChIKeyXUDZPFUJQXQSJK-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.20
Rot. Bonds8

About N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 155310942) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID155310942
Molecular FormulaC25H25FN4O3S2
Molecular Weight512.63 g/mol
Exact Mass512.14
IUPAC NameN-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(NCCO)nc2s1
InChIInChI=1S/C25H25FN4O3S2/c26-16-1-7-19(8-2-16)33-20-9-12-30(13-10-20)18-5-3-17(4-6-18)28-23(32)21-15-22-24(34-21)29-25(35-22)27-11-14-31/h1-8,15,20,31H,9-14H2,(H,27,29)(H,28,32)
InChIKeyXUDZPFUJQXQSJK-UHFFFAOYSA-N
XLogP5.20
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 155310942) is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide is O=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(NCCO)nc2s1.
What is the InChIKey of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is XUDZPFUJQXQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c26-16-1-7-19(8-2-16)33-20-9-12-30(13-10-20)18-5-3-17(4-6-18)28-23(32)21-15-22-24(34-21)29-25(35-22)27-11-14-31/h1-8,15,20,31H,9-14H2,(H,27,29)(H,28,32).
What are the key properties of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 155310942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).