(3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide

C16H20FN3O2S — CID 164642872

IUPAC(3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESCn1cc([C@@H]2CS(=O)(=O)CCCN2Cc2ccccc2F)cn1
InChIInChI=1S/C16H20FN3O2S/c1-19-10-14(9-18-19)16-12-23(21,22)8-4-7-20(16)11-13-5-2-3-6-15(13)17/h2-3,5-6,9-10,16H,4,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyGRPRTDDBEYRMRB-INIZCTEOSA-N
MW337.42 g/mol
LogP1.92
Rot. Bonds3

About (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide

(3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide (PubChem CID 164642872) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide
PubChem CID164642872
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name(3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESCn1cc([C@@H]2CS(=O)(=O)CCCN2Cc2ccccc2F)cn1
InChIInChI=1S/C16H20FN3O2S/c1-19-10-14(9-18-19)16-12-23(21,22)8-4-7-20(16)11-13-5-2-3-6-15(13)17/h2-3,5-6,9-10,16H,4,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyGRPRTDDBEYRMRB-INIZCTEOSA-N
XLogP1.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide (CID 164642872) is (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide is Cn1cc([C@@H]2CS(=O)(=O)CCCN2Cc2ccccc2F)cn1.
What is the InChIKey of (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is GRPRTDDBEYRMRB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-19-10-14(9-18-19)16-12-23(21,22)8-4-7-20(16)11-13-5-2-3-6-15(13)17/h2-3,5-6,9-10,16H,4,7-8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide?
(3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 337.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 164642872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).