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

C25H29FN2O3S — CID 123183305

IUPAC1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC(O)CC2)cc1F
InChIInChI=1S/C25H29FN2O3S/c1-18-7-10-24(19-5-3-2-4-6-19)32(30,31)28(18)16-20-8-9-21(15-23(20)26)25(17-27)13-11-22(29)12-14-25/h2-6,8-9,15,18,22,24,29H,7,10-14,16H2,1H3
InChIKeyVDUMSIRJLMPVCJ-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.58
Rot. Bonds4

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

1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile (PubChem CID 123183305) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
PubChem CID123183305
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC(O)CC2)cc1F
InChIInChI=1S/C25H29FN2O3S/c1-18-7-10-24(19-5-3-2-4-6-19)32(30,31)28(18)16-20-8-9-21(15-23(20)26)25(17-27)13-11-22(29)12-14-25/h2-6,8-9,15,18,22,24,29H,7,10-14,16H2,1H3
InChIKeyVDUMSIRJLMPVCJ-UHFFFAOYSA-N
XLogP4.58
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide
CID 118232702
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile
CID 118225252
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
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxycyclobutane-1-carboxamide
CID 129114739
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-amine
CID 123437580
(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]methylcarbamic acid
CID 118232489
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
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 139542406
methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
CID 129114888

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile (CID 123183305) is 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCC(O)CC2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
The InChIKey is VDUMSIRJLMPVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-18-7-10-24(19-5-3-2-4-6-19)32(30,31)28(18)16-20-8-9-21(15-23(20)26)25(17-27)13-11-22(29)12-14-25/h2-6,8-9,15,18,22,24,29H,7,10-14,16H2,1H3.
What are the key properties of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile has a molecular weight of 456.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 123183305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).