(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane

C26H32FN5S — CID 139528901

IUPAC(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane
SMILESCc1nncn1C1CCN(c2ccc(CN3S[C@H](c4ccccc4)CC[C@@H]3C)c(F)c2)CC1
InChIInChI=1S/C26H32FN5S/c1-19-8-11-26(21-6-4-3-5-7-21)33-32(19)17-22-9-10-24(16-25(22)27)30-14-12-23(13-15-30)31-18-28-29-20(31)2/h3-7,9-10,16,18-19,23,26H,8,11-15,17H2,1-2H3/t19-,26-/m0/s1
InChIKeyFQFFEHXUGFMEKA-SIBVEZHUSA-N
MW465.64 g/mol
LogP5.94
Rot. Bonds5

About (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane

(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane (PubChem CID 139528901) has the molecular formula C26H32FN5S and a molecular weight of 465.64 g/mol. Its IUPAC name is (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane.

Molecular Properties

Compound Name(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane
PubChem CID139528901
Molecular FormulaC26H32FN5S
Molecular Weight465.64 g/mol
Exact Mass465.24
IUPAC Name(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane
SMILESCc1nncn1C1CCN(c2ccc(CN3S[C@H](c4ccccc4)CC[C@@H]3C)c(F)c2)CC1
InChIInChI=1S/C26H32FN5S/c1-19-8-11-26(21-6-4-3-5-7-21)33-32(19)17-22-9-10-24(16-25(22)27)30-14-12-23(13-15-30)31-18-28-29-20(31)2/h3-7,9-10,16,18-19,23,26H,8,11-15,17H2,1-2H3/t19-,26-/m0/s1
InChIKeyFQFFEHXUGFMEKA-SIBVEZHUSA-N
XLogP5.94
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane
CID 118227362
(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
CID 139528945
(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane
CID 122684335
2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 139542286
[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
CID 118223168
2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine
CID 142733438
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
2-[[2-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223095
2-[[2-fluoro-4-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 123192792
methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate
CID 121432513
methyl (3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223088
1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
CID 157170558

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane?
The IUPAC name of (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane (CID 139528901) is (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane.
What is the SMILES notation for (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane?
The canonical SMILES for (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane is Cc1nncn1C1CCN(c2ccc(CN3S[C@H](c4ccccc4)CC[C@@H]3C)c(F)c2)CC1.
What is the InChIKey of (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane?
The InChIKey is FQFFEHXUGFMEKA-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H32FN5S/c1-19-8-11-26(21-6-4-3-5-7-21)33-32(19)17-22-9-10-24(16-25(22)27)30-14-12-23(13-15-30)31-18-28-29-20(31)2/h3-7,9-10,16,18-19,23,26H,8,11-15,17H2,1-2H3/t19-,26-/m0/s1.
What are the key properties of (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane?
(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane has a molecular weight of 465.64 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane is sourced from PubChem (CID 139528901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).