5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one

C18H29N3O3S — CID 59440938

IUPAC5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one
SMILESCC1(N)CCCCCCCCCNc2ccccc2S(=O)(=O)NC1=O
InChIInChI=1S/C18H29N3O3S/c1-18(19)13-9-5-3-2-4-6-10-14-20-15-11-7-8-12-16(15)25(23,24)21-17(18)22/h7-8,11-12,20H,2-6,9-10,13-14,19H2,1H3,(H,21,22)
InChIKeyQBNXKIRCJDMTDI-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.76
Rot. Bonds

About 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one

5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one (PubChem CID 59440938) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one.

Molecular Properties

Compound Name5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one
PubChem CID59440938
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one
SMILESCC1(N)CCCCCCCCCNc2ccccc2S(=O)(=O)NC1=O
InChIInChI=1S/C18H29N3O3S/c1-18(19)13-9-5-3-2-4-6-10-14-20-15-11-7-8-12-16(15)25(23,24)21-17(18)22/h7-8,11-12,20H,2-6,9-10,13-14,19H2,1H3,(H,21,22)
InChIKeyQBNXKIRCJDMTDI-UHFFFAOYSA-N
XLogP2.76
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one?
The IUPAC name of 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one (CID 59440938) is 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one.
What is the SMILES notation for 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one?
The canonical SMILES for 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one is CC1(N)CCCCCCCCCNc2ccccc2S(=O)(=O)NC1=O.
What is the InChIKey of 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one?
The InChIKey is QBNXKIRCJDMTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-18(19)13-9-5-3-2-4-6-10-14-20-15-11-7-8-12-16(15)25(23,24)21-17(18)22/h7-8,11-12,20H,2-6,9-10,13-14,19H2,1H3,(H,21,22).
What are the key properties of 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one?
5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one has a molecular weight of 367.52 g/mol, XLogP of 2.76, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),16,18-trien-4-one is sourced from PubChem (CID 59440938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).