N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide

C24H21N5O3S — CID 56924986

IUPACN-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN(C2CN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)C2)C1)c1nccs1
InChIInChI=1S/C24H21N5O3S/c30-21(23-25-8-9-33-23)26-17-11-28(12-17)18-13-29(14-18)24(31)16-6-7-19-20(10-16)32-22(27-19)15-4-2-1-3-5-15/h1-10,17-18H,11-14H2,(H,26,30)
InChIKeyLPBKKUMPLAWYEI-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.89
Rot. Bonds5

About N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide

N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 56924986) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID56924986
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN(C2CN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)C2)C1)c1nccs1
InChIInChI=1S/C24H21N5O3S/c30-21(23-25-8-9-33-23)26-17-11-28(12-17)18-13-29(14-18)24(31)16-6-7-19-20(10-16)32-22(27-19)15-4-2-1-3-5-15/h1-10,17-18H,11-14H2,(H,26,30)
InChIKeyLPBKKUMPLAWYEI-UHFFFAOYSA-N
XLogP2.89
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide (CID 56924986) is N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide is O=C(NC1CN(C2CN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)C2)C1)c1nccs1.
What is the InChIKey of N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is LPBKKUMPLAWYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c30-21(23-25-8-9-33-23)26-17-11-28(12-17)18-13-29(14-18)24(31)16-6-7-19-20(10-16)32-22(27-19)15-4-2-1-3-5-15/h1-10,17-18H,11-14H2,(H,26,30).
What are the key properties of N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 56924986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).