N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide

C25H21F2N5O2S — CID 56925181

IUPACN-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)c(F)c4)c3)C2)C1)c1nccs1
InChIInChI=1S/C25H21F2N5O2S/c26-20-3-2-18(10-21(20)27)32-7-5-15-9-16(1-4-22(15)32)25(34)31-13-19(14-31)30-11-17(12-30)29-23(33)24-28-6-8-35-24/h1-10,17,19H,11-14H2,(H,29,33)
InChIKeyXWJZPQDGOCVPSY-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.30
Rot. Bonds5

About N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide

N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 56925181) has the molecular formula C25H21F2N5O2S and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID56925181
Molecular FormulaC25H21F2N5O2S
Molecular Weight493.54 g/mol
Exact Mass493.14
IUPAC NameN-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)c(F)c4)c3)C2)C1)c1nccs1
InChIInChI=1S/C25H21F2N5O2S/c26-20-3-2-18(10-21(20)27)32-7-5-15-9-16(1-4-22(15)32)25(34)31-13-19(14-31)30-11-17(12-30)29-23(33)24-28-6-8-35-24/h1-10,17,19H,11-14H2,(H,29,33)
InChIKeyXWJZPQDGOCVPSY-UHFFFAOYSA-N
XLogP3.30
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.30
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-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide (CID 56925181) is N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide is O=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)c(F)c4)c3)C2)C1)c1nccs1.
What is the InChIKey of N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is XWJZPQDGOCVPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2S/c26-20-3-2-18(10-21(20)27)32-7-5-15-9-16(1-4-22(15)32)25(34)31-13-19(14-31)30-11-17(12-30)29-23(33)24-28-6-8-35-24/h1-10,17,19H,11-14H2,(H,29,33).
What are the key properties of N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
N-[1-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 3.30, 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-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 56925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).