(3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C26H30F2N4O4S — CID 134430450

IUPAC(3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCOC1(OC)CC(c2ncn[nH]2)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C26H30F2N4O4S/c1-17-9-10-23(18-7-5-4-6-8-18)37(33,34)32(17)13-19-11-22(28)20(12-21(19)27)25(24-29-16-30-31-24)14-26(15-25,35-2)36-3/h4-8,11-12,16-17,23H,9-10,13-15H2,1-3H3,(H,29,30,31)/t17-,23+/m0/s1
InChIKeyVVAIXPFKLMHCIN-GAJHUEQPSA-N
MW532.61 g/mol
LogP4.21
Rot. Bonds7

About (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 134430450) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID134430450
Molecular FormulaC26H30F2N4O4S
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC Name(3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCOC1(OC)CC(c2ncn[nH]2)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C26H30F2N4O4S/c1-17-9-10-23(18-7-5-4-6-8-18)37(33,34)32(17)13-19-11-22(28)20(12-21(19)27)25(24-29-16-30-31-24)14-26(15-25,35-2)36-3/h4-8,11-12,16-17,23H,9-10,13-15H2,1-3H3,(H,29,30,31)/t17-,23+/m0/s1
InChIKeyVVAIXPFKLMHCIN-GAJHUEQPSA-N
XLogP4.21
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 134430450) is (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is COC1(OC)CC(c2ncn[nH]2)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1.
What is the InChIKey of (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is VVAIXPFKLMHCIN-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c1-17-9-10-23(18-7-5-4-6-8-18)37(33,34)32(17)13-19-11-22(28)20(12-21(19)27)25(24-29-16-30-31-24)14-26(15-25,35-2)36-3/h4-8,11-12,16-17,23H,9-10,13-15H2,1-3H3,(H,29,30,31)/t17-,23+/m0/s1.
What are the key properties of (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 532.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 134430450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).