N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide

C25H29Cl2F2N3OS — CID 11203323

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C25H29Cl2F2N3OS/c1-30(25(33)19-10-20(28)13-21(29)11-19)14-18(17-2-3-23(26)24(27)12-17)4-5-31-15-22(16-31)32-6-8-34-9-7-32/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeyQINVPIHQINRULY-GOSISDBHSA-N
MW528.50 g/mol
LogP5.25
Rot. Bonds8

About N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide (PubChem CID 11203323) has the molecular formula C25H29Cl2F2N3OS and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide
PubChem CID11203323
Molecular FormulaC25H29Cl2F2N3OS
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C25H29Cl2F2N3OS/c1-30(25(33)19-10-20(28)13-21(29)11-19)14-18(17-2-3-23(26)24(27)12-17)4-5-31-15-22(16-31)32-6-8-34-9-7-32/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeyQINVPIHQINRULY-GOSISDBHSA-N
XLogP5.25
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide (CID 11203323) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide is CN(C[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide?
The InChIKey is QINVPIHQINRULY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29Cl2F2N3OS/c1-30(25(33)19-10-20(28)13-21(29)11-19)14-18(17-2-3-23(26)24(27)12-17)4-5-31-15-22(16-31)32-6-8-34-9-7-32/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide has a molecular weight of 528.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 11203323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).