(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide

C26H31F2N5O2S — CID 118223013

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide
SMILESCC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C26H31F2N5O2S/c1-2-23-25(36(34,35)26(15-29-23)18-6-4-3-5-7-18)13-19-12-22(28)24(14-21(19)27)32-10-8-20(9-11-32)33-16-30-31-17-33/h3-7,12,14,16-17,20,23,25-26,29H,2,8-11,13,15H2,1H3/t23-,25?,26-/m0/s1
InChIKeyCBWHELXGYMTPDU-RRLIAEKXSA-N
MW515.63 g/mol
LogP3.85
Rot. Bonds6

About (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide

(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide (PubChem CID 118223013) has the molecular formula C26H31F2N5O2S and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide
PubChem CID118223013
Molecular FormulaC26H31F2N5O2S
Molecular Weight515.63 g/mol
Exact Mass515.22
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide
SMILESCC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F
InChIInChI=1S/C26H31F2N5O2S/c1-2-23-25(36(34,35)26(15-29-23)18-6-4-3-5-7-18)13-19-12-22(28)24(14-21(19)27)32-10-8-20(9-11-32)33-16-30-31-17-33/h3-7,12,14,16-17,20,23,25-26,29H,2,8-11,13,15H2,1H3/t23-,25?,26-/m0/s1
InChIKeyCBWHELXGYMTPDU-RRLIAEKXSA-N
XLogP3.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide
CID 144883514
(3S,6R)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-ethyl-6-phenylthiazinane 1,1-dioxide
CID 91824144
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
CID 118223059
4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid
CID 118222928
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222930
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
CID 118222991
methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223039
2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide
CID 135325872
2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
CID 139528827
[(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
N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide
CID 123478734
1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
CID 139528913

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide (CID 118223013) is (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide is CC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(N2CCC(n3cnnc3)CC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is CBWHELXGYMTPDU-RRLIAEKXSA-N. The full InChI is InChI=1S/C26H31F2N5O2S/c1-2-23-25(36(34,35)26(15-29-23)18-6-4-3-5-7-18)13-19-12-22(28)24(14-21(19)27)32-10-8-20(9-11-32)33-16-30-31-17-33/h3-7,12,14,16-17,20,23,25-26,29H,2,8-11,13,15H2,1H3/t23-,25?,26-/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 515.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 118223013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).