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

C27H27FN4O3S2 — CID 140783696

IUPACN-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(N3CCOCC3)nc2s1
InChIInChI=1S/C27H27FN4O3S2/c28-18-1-7-21(8-2-18)35-22-9-11-31(12-10-22)20-5-3-19(4-6-20)29-25(33)23-17-24-26(36-23)30-27(37-24)32-13-15-34-16-14-32/h1-8,17,22H,9-16H2,(H,29,33)
InChIKeyPWZFASNNJOAEPE-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.63
Rot. Bonds6

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

N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 140783696) has the molecular formula C27H27FN4O3S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID140783696
Molecular FormulaC27H27FN4O3S2
Molecular Weight538.67 g/mol
Exact Mass538.15
IUPAC NameN-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(N3CCOCC3)nc2s1
InChIInChI=1S/C27H27FN4O3S2/c28-18-1-7-21(8-2-18)35-22-9-11-31(12-10-22)20-5-3-19(4-6-20)29-25(33)23-17-24-26(36-23)30-27(37-24)32-13-15-34-16-14-32/h1-8,17,22H,9-16H2,(H,29,33)
InChIKeyPWZFASNNJOAEPE-UHFFFAOYSA-N
XLogP5.63
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
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-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide (CID 140783696) is N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide is O=C(Nc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1)c1cc2sc(N3CCOCC3)nc2s1.
What is the InChIKey of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is PWZFASNNJOAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S2/c28-18-1-7-21(8-2-18)35-22-9-11-31(12-10-22)20-5-3-19(4-6-20)29-25(33)23-17-24-26(36-23)30-27(37-24)32-13-15-34-16-14-32/h1-8,17,22H,9-16H2,(H,29,33).
What are the key properties of N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide?
N-[4-[4-(4-fluorophenoxy)piperidin-1-yl]phenyl]-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 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-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 140783696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).