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

C25H29F2N5O2S — CID 118222957

IUPAC(3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@H](n3cnnc3)[C@@H](F)C2)cc1F
InChIInChI=1S/C25H29F2N5O2S/c1-18-7-10-25(19-5-3-2-4-6-19)35(33,34)32(18)14-20-8-9-21(13-22(20)26)30-12-11-24(23(27)15-30)31-16-28-29-17-31/h2-6,8-9,13,16-18,23-25H,7,10-12,14-15H2,1H3/t18-,23-,24-,25+/m0/s1
InChIKeyHIDIOJFYPYHFRA-PAWHMVCQSA-N
MW501.60 g/mol
LogP4.26
Rot. Bonds5

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

(3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118222957) has the molecular formula C25H29F2N5O2S and a molecular weight of 501.60 g/mol. Its IUPAC name is (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118222957
Molecular FormulaC25H29F2N5O2S
Molecular Weight501.60 g/mol
Exact Mass501.20
IUPAC Name(3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@H](n3cnnc3)[C@@H](F)C2)cc1F
InChIInChI=1S/C25H29F2N5O2S/c1-18-7-10-25(19-5-3-2-4-6-19)35(33,34)32(18)14-20-8-9-21(13-22(20)26)30-12-11-24(23(27)15-30)31-16-28-29-17-31/h2-6,8-9,13,16-18,23-25H,7,10-12,14-15H2,1H3/t18-,23-,24-,25+/m0/s1
InChIKeyHIDIOJFYPYHFRA-PAWHMVCQSA-N
XLogP4.26
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118222957) is (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@H](n3cnnc3)[C@@H](F)C2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is HIDIOJFYPYHFRA-PAWHMVCQSA-N. The full InChI is InChI=1S/C25H29F2N5O2S/c1-18-7-10-25(19-5-3-2-4-6-19)35(33,34)32(18)14-20-8-9-21(13-22(20)26)30-12-11-24(23(27)15-30)31-16-28-29-17-31/h2-6,8-9,13,16-18,23-25H,7,10-12,14-15H2,1H3/t18-,23-,24-,25+/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 501.60 g/mol, XLogP of 4.26, 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-[(3S,4S)-3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118222957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).