4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide

C22H29FN4O4S — CID 70688132

IUPAC4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H29FN4O4S/c23-17-3-1-4-18(9-17)27-6-2-5-26(32(27,30)31)13-19(28)25-20-15-7-14-8-16(20)12-22(10-14,11-15)21(24)29/h1,3-4,9,14-16,20H,2,5-8,10-13H2,(H2,24,29)(H,25,28)
InChIKeyPMVWZRYZHFOQRV-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.38
Rot. Bonds5

About 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide

4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70688132) has the molecular formula C22H29FN4O4S and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID70688132
Molecular FormulaC22H29FN4O4S
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Name4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H29FN4O4S/c23-17-3-1-4-18(9-17)27-6-2-5-26(32(27,30)31)13-19(28)25-20-15-7-14-8-16(20)12-22(10-14,11-15)21(24)29/h1,3-4,9,14-16,20H,2,5-8,10-13H2,(H2,24,29)(H,25,28)
InChIKeyPMVWZRYZHFOQRV-UHFFFAOYSA-N
XLogP1.38
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide with MolForge

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Related Compounds

CID 70681752
CID 70681752
CID 24947416
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CID 70674215
CID 70674215
CID 70675028
CID 70675028
CID 70675400
CID 70675400
CID 70683862
CID 70683862
CID 70690164
CID 70690164
CID 18565414
CID 18565414
CID 71262812
CID 71262812
CID 3218438
CID 3218438
CID 2982669
CID 2982669
CID 89926826
CID 89926826

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 70688132) is 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2.
What is the InChIKey of 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is PMVWZRYZHFOQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4S/c23-17-3-1-4-18(9-17)27-6-2-5-26(32(27,30)31)13-19(28)25-20-15-7-14-8-16(20)12-22(10-14,11-15)21(24)29/h1,3-4,9,14-16,20H,2,5-8,10-13H2,(H2,24,29)(H,25,28).
What are the key properties of 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(3-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70688132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).