(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C27H21ClFN3O2S — CID 42486256

IUPAC(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)C[C@H]1c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C27H21ClFN3O2S/c28-25-4-2-1-3-19(25)15-34-22-11-5-18(6-12-22)23-13-26(33)32-16-31(17-35-27(32)24(23)14-30)21-9-7-20(29)8-10-21/h1-12,23H,13,15-17H2/t23-/m0/s1
InChIKeySGIBXMJYDAMCKV-QHCPKHFHSA-N
MW506.00 g/mol
LogP6.28
Rot. Bonds5

About (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 42486256) has the molecular formula C27H21ClFN3O2S and a molecular weight of 506.00 g/mol. Its IUPAC name is (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID42486256
Molecular FormulaC27H21ClFN3O2S
Molecular Weight506.00 g/mol
Exact Mass505.10
IUPAC Name(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)C[C@H]1c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C27H21ClFN3O2S/c28-25-4-2-1-3-19(25)15-34-22-11-5-18(6-12-22)23-13-26(33)32-16-31(17-35-27(32)24(23)14-30)21-9-7-20(29)8-10-21/h1-12,23H,13,15-17H2/t23-/m0/s1
InChIKeySGIBXMJYDAMCKV-QHCPKHFHSA-N
XLogP6.28
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177536
8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858039
(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41057163
(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177161
3-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857698
(8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177301
3-(4-chlorophenyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889329
(8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177517
(8S)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
(8S)-3-(4-ethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 40642739
(8R)-3-(4-bromophenyl)-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177179
(8S)-8-(2-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2035870

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 42486256) is (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)C[C@H]1c1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is SGIBXMJYDAMCKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S/c28-25-4-2-1-3-19(25)15-34-22-11-5-18(6-12-22)23-13-26(33)32-16-31(17-35-27(32)24(23)14-30)21-9-7-20(29)8-10-21/h1-12,23H,13,15-17H2/t23-/m0/s1.
What are the key properties of (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 506.00 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 42486256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).