N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide

C23H22ClN3O2S — CID 56925104

IUPACN-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide
SMILESCc1c(C(=O)N2CC(N3CC(NC(=O)c4ccccc4)C3)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C23H22ClN3O2S/c1-14-19-9-16(24)7-8-20(19)30-21(14)23(29)27-12-18(13-27)26-10-17(11-26)25-22(28)15-5-3-2-4-6-15/h2-9,17-18H,10-13H2,1H3,(H,25,28)
InChIKeyVBAFVPVKSZLWGL-UHFFFAOYSA-N
MW439.97 g/mol
LogP3.80
Rot. Bonds4

About N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide

N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide (PubChem CID 56925104) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide
PubChem CID56925104
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC NameN-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide
SMILESCc1c(C(=O)N2CC(N3CC(NC(=O)c4ccccc4)C3)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C23H22ClN3O2S/c1-14-19-9-16(24)7-8-20(19)30-21(14)23(29)27-12-18(13-27)26-10-17(11-26)25-22(28)15-5-3-2-4-6-15/h2-9,17-18H,10-13H2,1H3,(H,25,28)
InChIKeyVBAFVPVKSZLWGL-UHFFFAOYSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide?
The IUPAC name of N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide (CID 56925104) is N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide.
What is the SMILES notation for N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide?
The canonical SMILES for N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide is Cc1c(C(=O)N2CC(N3CC(NC(=O)c4ccccc4)C3)C2)sc2ccc(Cl)cc12.
What is the InChIKey of N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide?
The InChIKey is VBAFVPVKSZLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-14-19-9-16(24)7-8-20(19)30-21(14)23(29)27-12-18(13-27)26-10-17(11-26)25-22(28)15-5-3-2-4-6-15/h2-9,17-18H,10-13H2,1H3,(H,25,28).
What are the key properties of N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide?
N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide has a molecular weight of 439.97 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide is sourced from PubChem (CID 56925104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).