4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide

C17H27N3O2S — CID 86300184

IUPAC4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESCN1CCCN(Cc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C17H27N3O2S/c1-18-7-2-8-19(10-9-18)15-16-3-5-17(6-4-16)20-11-13-23(21,22)14-12-20/h3-6H,2,7-15H2,1H3
InChIKeySRPAUXAVCPCLIE-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.06
Rot. Bonds3

About 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide

4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 86300184) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID86300184
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESCN1CCCN(Cc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C17H27N3O2S/c1-18-7-2-8-19(10-9-18)15-16-3-5-17(6-4-16)20-11-13-23(21,22)14-12-20/h3-6H,2,7-15H2,1H3
InChIKeySRPAUXAVCPCLIE-UHFFFAOYSA-N
XLogP1.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 86300184) is 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide is CN1CCCN(Cc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SRPAUXAVCPCLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-18-7-2-8-19(10-9-18)15-16-3-5-17(6-4-16)20-11-13-23(21,22)14-12-20/h3-6H,2,7-15H2,1H3.
What are the key properties of 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide?
4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 337.49 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 86300184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).