4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

C24H30N2O4S — CID 139542402

IUPAC4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-18-7-12-22(20-5-3-2-4-6-20)31(28,29)26(18)17-19-8-10-21(11-9-19)24(23(25)27)13-15-30-16-14-24/h2-6,8-11,18,22H,7,12-17H2,1H3,(H2,25,27)/t18-,22?/m0/s1
InChIKeyQJRDDEBOPNTIFZ-HXBUSHRASA-N
MW442.58 g/mol
LogP3.28
Rot. Bonds5

About 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 139542402) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
PubChem CID139542402
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-18-7-12-22(20-5-3-2-4-6-20)31(28,29)26(18)17-19-8-10-21(11-9-19)24(23(25)27)13-15-30-16-14-24/h2-6,8-11,18,22H,7,12-17H2,1H3,(H2,25,27)/t18-,22?/m0/s1
InChIKeyQJRDDEBOPNTIFZ-HXBUSHRASA-N
XLogP3.28
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 123692841
N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 139542406
2-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
CID 123725565
methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118232533
1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one
CID 146979549
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide
CID 123199015
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-amine
CID 123437580
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxycyclobutane-1-carboxamide
CID 129114739
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methylcarbamic acid
CID 118232489
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid
CID 139528831
ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate
CID 123671266

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (CID 139542402) is 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The InChIKey is QJRDDEBOPNTIFZ-HXBUSHRASA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-18-7-12-22(20-5-3-2-4-6-20)31(28,29)26(18)17-19-8-10-21(11-9-19)24(23(25)27)13-15-30-16-14-24/h2-6,8-11,18,22H,7,12-17H2,1H3,(H2,25,27)/t18-,22?/m0/s1.
What are the key properties of 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 139542402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).