(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

C26H29F2N5O2S — CID 91824144

IUPAC(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
SMILESCC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)cc1F
InChIInChI=1S/C26H29F2N5O2S/c1-2-19-8-9-25(17-6-4-3-5-7-17)36(34,35)33(19)12-18-10-23(28)24(11-22(18)27)31-13-20-21(14-31)26(20)32-15-29-30-16-32/h3-7,10-11,15-16,19-21,25-26H,2,8-9,12-14H2,1H3/t19-,20-,21+,25+,26?/m0/s1
InChIKeyRBOFDAJVPWNEGS-RKDFBJJMSA-N
MW513.61 g/mol
LogP4.31
Rot. Bonds6

About (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

(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 (PubChem CID 91824144) has the molecular formula C26H29F2N5O2S and a molecular weight of 513.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91824144
Molecular FormulaC26H29F2N5O2S
Molecular Weight513.61 g/mol
Exact Mass513.20
IUPAC Name(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
SMILESCC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)cc1F
InChIInChI=1S/C26H29F2N5O2S/c1-2-19-8-9-25(17-6-4-3-5-7-17)36(34,35)33(19)12-18-10-23(28)24(11-22(18)27)31-13-20-21(14-31)26(20)32-15-29-30-16-32/h3-7,10-11,15-16,19-21,25-26H,2,8-9,12-14H2,1H3/t19-,20-,21+,25+,26?/m0/s1
InChIKeyRBOFDAJVPWNEGS-RKDFBJJMSA-N
XLogP4.31
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide
CID 118234044
(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
CID 139528783
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
N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide
CID 123478734
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
[(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
3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
CID 123722243
(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
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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
CID 145227045
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
CID 135325905

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)cc1F.
What is the InChIKey of (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?
The InChIKey is RBOFDAJVPWNEGS-RKDFBJJMSA-N. The full InChI is InChI=1S/C26H29F2N5O2S/c1-2-19-8-9-25(17-6-4-3-5-7-17)36(34,35)33(19)12-18-10-23(28)24(11-22(18)27)31-13-20-21(14-31)26(20)32-15-29-30-16-32/h3-7,10-11,15-16,19-21,25-26H,2,8-9,12-14H2,1H3/t19-,20-,21+,25+,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.61 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91824144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).