N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide

C21H20ClN3OS — CID 46091001

IUPACN-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc(N2CCSCC2)nc2ccccc12
InChIInChI=1S/C21H20ClN3OS/c22-16-5-3-4-15(12-16)14-23-21(26)18-13-20(25-8-10-27-11-9-25)24-19-7-2-1-6-17(18)19/h1-7,12-13H,8-11,14H2,(H,23,26)
InChIKeySRXVXRIZXLTPCL-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.37
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide

N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide (PubChem CID 46091001) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide
PubChem CID46091001
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC NameN-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc(N2CCSCC2)nc2ccccc12
InChIInChI=1S/C21H20ClN3OS/c22-16-5-3-4-15(12-16)14-23-21(26)18-13-20(25-8-10-27-11-9-25)24-19-7-2-1-6-17(18)19/h1-7,12-13H,8-11,14H2,(H,23,26)
InChIKeySRXVXRIZXLTPCL-UHFFFAOYSA-N
XLogP4.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide (CID 46091001) is N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide is O=C(NCc1cccc(Cl)c1)c1cc(N2CCSCC2)nc2ccccc12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide?
The InChIKey is SRXVXRIZXLTPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-16-5-3-4-15(12-16)14-23-21(26)18-13-20(25-8-10-27-11-9-25)24-19-7-2-1-6-17(18)19/h1-7,12-13H,8-11,14H2,(H,23,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide?
N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide has a molecular weight of 397.93 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 46091001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).