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

C25H29FN2OS — CID 139542400

IUPAC1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)SN1Cc1ccc(C2(C#N)CCC(O)CC2)cc1F
InChIInChI=1S/C25H29FN2OS/c1-18-7-10-24(19-5-3-2-4-6-19)30-28(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/t18-,22?,24+,25?/m0/s1
InChIKeyUADRPZZIFYHPNO-FPKWXQPMSA-N
MW424.59 g/mol
LogP5.90
Rot. Bonds4

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

1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile (PubChem CID 139542400) has the molecular formula C25H29FN2OS and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
PubChem CID139542400
Molecular FormulaC25H29FN2OS
Molecular Weight424.59 g/mol
Exact Mass424.20
IUPAC Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)SN1Cc1ccc(C2(C#N)CCC(O)CC2)cc1F
InChIInChI=1S/C25H29FN2OS/c1-18-7-10-24(19-5-3-2-4-6-19)30-28(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/t18-,22?,24+,25?/m0/s1
InChIKeyUADRPZZIFYHPNO-FPKWXQPMSA-N
XLogP5.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 121
CID 118222992
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
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
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol
CID 118232715
4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol
CID 118232717
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 118232761
1-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile
CID 123183305
2-[4-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetonitrile
CID 123389636
4-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile
CID 123541219
3-[4-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]propanenitrile
CID 123562690

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile (CID 139542400) is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile is C[C@H]1CC[C@H](c2ccccc2)SN1Cc1ccc(C2(C#N)CCC(O)CC2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
The InChIKey is UADRPZZIFYHPNO-FPKWXQPMSA-N. The full InChI is InChI=1S/C25H29FN2OS/c1-18-7-10-24(19-5-3-2-4-6-19)30-28(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/t18-,22?,24+,25?/m0/s1.
What are the key properties of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile?
1-[3-fluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile has a molecular weight of 424.59 g/mol, XLogP of 5.90, 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-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 139542400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).