1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile

C25H29FN2O4S — CID 129114855

IUPAC1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)C1
InChIInChI=1S/C25H29FN2O4S/c1-18-9-12-23(19-7-5-4-6-8-19)33(29,30)28(18)14-20-10-11-21(13-22(20)26)24(17-27)15-25(16-24,31-2)32-3/h4-8,10-11,13,18,23H,9,12,14-16H2,1-3H3/t18-,23+/m0/s1
InChIKeyZSXKQPCJTJNMKD-FDDCHVKYSA-N
MW472.58 g/mol
LogP4.43
Rot. Bonds6

About 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile

1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 129114855) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID129114855
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)C1
InChIInChI=1S/C25H29FN2O4S/c1-18-9-12-23(19-7-5-4-6-8-19)33(29,30)28(18)14-20-10-11-21(13-22(20)26)24(17-27)15-25(16-24,31-2)32-3/h4-8,10-11,13,18,23H,9,12,14-16H2,1-3H3/t18-,23+/m0/s1
InChIKeyZSXKQPCJTJNMKD-FDDCHVKYSA-N
XLogP4.43
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 121
CID 118222992
US9751873, Example 57
CID 118223097
US9751873, Example 128
CID 118223127
8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225296
8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225297
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile
CID 118232468
2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 118232485
(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile
CID 118232488
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine
CID 118232504
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
CID 118232577
(3S,6R)-2-[[4-(4-butyloxan-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118232636
4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
CID 118232683

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile (CID 129114855) is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)C1.
What is the InChIKey of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is ZSXKQPCJTJNMKD-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-18-9-12-23(19-7-5-4-6-8-19)33(29,30)28(18)14-20-10-11-21(13-22(20)26)24(17-27)15-25(16-24,31-2)32-3/h4-8,10-11,13,18,23H,9,12,14-16H2,1-3H3/t18-,23+/m0/s1.
What are the key properties of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile?
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 472.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 129114855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).