(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C19H21FN4O5S2 — CID 55435097

IUPAC(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN4O5S2/c20-15-4-6-16(7-5-15)31(28,29)24-10-2-9-23(11-12-24)19(25)17-3-1-8-22-13-14-30(26,27)21-18(17)22/h1,3-8H,2,9-14H2
InChIKeyUJBJQNAGKIOLMZ-UHFFFAOYSA-N
MW468.53 g/mol
LogP0.55
Rot. Bonds3

About (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 55435097) has the molecular formula C19H21FN4O5S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID55435097
Molecular FormulaC19H21FN4O5S2
Molecular Weight468.53 g/mol
Exact Mass468.09
IUPAC Name(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN4O5S2/c20-15-4-6-16(7-5-15)31(28,29)24-10-2-9-23(11-12-24)19(25)17-3-1-8-22-13-14-30(26,27)21-18(17)22/h1,3-8H,2,9-14H2
InChIKeyUJBJQNAGKIOLMZ-UHFFFAOYSA-N
XLogP0.55
TPSA107.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 55435097) is (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is UJBJQNAGKIOLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S2/c20-15-4-6-16(7-5-15)31(28,29)24-10-2-9-23(11-12-24)19(25)17-3-1-8-22-13-14-30(26,27)21-18(17)22/h1,3-8H,2,9-14H2.
What are the key properties of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 468.53 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55435097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).