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

C25H29FN4O3S — CID 134430356

IUPAC(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(n3cnnc3)CCOCC2)cc1F
InChIInChI=1S/C25H29FN4O3S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)30(19)16-21-8-9-22(15-23(21)26)25(11-13-33-14-12-25)29-17-27-28-18-29/h2-6,8-9,15,17-19,24H,7,10-14,16H2,1H3/t19-,24+/m0/s1
InChIKeyRSZHGWKBJRVKJD-YADARESESA-N
MW484.60 g/mol
LogP4.03
Rot. Bonds5

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

(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 134430356) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID134430356
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(n3cnnc3)CCOCC2)cc1F
InChIInChI=1S/C25H29FN4O3S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)30(19)16-21-8-9-22(15-23(21)26)25(11-13-33-14-12-25)29-17-27-28-18-29/h2-6,8-9,15,17-19,24H,7,10-14,16H2,1H3/t19-,24+/m0/s1
InChIKeyRSZHGWKBJRVKJD-YADARESESA-N
XLogP4.03
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 134430356) is (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(n3cnnc3)CCOCC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is RSZHGWKBJRVKJD-YADARESESA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)30(19)16-21-8-9-22(15-23(21)26)25(11-13-33-14-12-25)29-17-27-28-18-29/h2-6,8-9,15,17-19,24H,7,10-14,16H2,1H3/t19-,24+/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 484.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)oxan-4-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 134430356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).