N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide

C25H22FN5O2S — CID 66605581

IUPACN-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)C1)c1cscn1
InChIInChI=1S/C25H22FN5O2S/c26-18-2-4-20(5-3-18)31-8-7-16-9-17(1-6-23(16)31)25(33)30-12-21(13-30)29-10-19(11-29)28-24(32)22-14-34-15-27-22/h1-9,14-15,19,21H,10-13H2,(H,28,32)
InChIKeyVMXTXFBMQOUPJT-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.16
Rot. Bonds5

About N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide

N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 66605581) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID66605581
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC NameN-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)C1)c1cscn1
InChIInChI=1S/C25H22FN5O2S/c26-18-2-4-20(5-3-18)31-8-7-16-9-17(1-6-23(16)31)25(33)30-12-21(13-30)29-10-19(11-29)28-24(32)22-14-34-15-27-22/h1-9,14-15,19,21H,10-13H2,(H,28,32)
InChIKeyVMXTXFBMQOUPJT-UHFFFAOYSA-N
XLogP3.16
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide (CID 66605581) is N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide is O=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)C1)c1cscn1.
What is the InChIKey of N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VMXTXFBMQOUPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c26-18-2-4-20(5-3-18)31-8-7-16-9-17(1-6-23(16)31)25(33)30-12-21(13-30)29-10-19(11-29)28-24(32)22-14-34-15-27-22/h1-9,14-15,19,21H,10-13H2,(H,28,32).
What are the key properties of N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66605581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).