1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C10H19N3O3S — CID 143680694

IUPAC1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCCNCC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19N3O3S/c14-10(12-4-1-2-11-3-5-12)13-6-8-17(15,16)9-7-13/h11H,1-9H2
InChIKeyKZQCTGCJWUHDJN-UHFFFAOYSA-N
MW261.35 g/mol
LogP-0.87
Rot. Bonds

About 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 143680694) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID143680694
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCCNCC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19N3O3S/c14-10(12-4-1-2-11-3-5-12)13-6-8-17(15,16)9-7-13/h11H,1-9H2
InChIKeyKZQCTGCJWUHDJN-UHFFFAOYSA-N
XLogP-0.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 143680694) is 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(N1CCCNCC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is KZQCTGCJWUHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c14-10(12-4-1-2-11-3-5-12)13-6-8-17(15,16)9-7-13/h11H,1-9H2.
What are the key properties of 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 261.35 g/mol, XLogP of -0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 143680694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).