N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C23H30N4O3S — CID 140895054

IUPACN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H30N4O3S/c28-23(27-14-16-31(29,30)17-15-27)24-22-8-6-21(7-9-22)19-26-12-10-25(11-13-26)18-20-4-2-1-3-5-20/h1-9H,10-19H2,(H,24,28)
InChIKeyHCYIXGVANDHZKC-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.27
Rot. Bonds5

About N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140895054) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID140895054
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H30N4O3S/c28-23(27-14-16-31(29,30)17-15-27)24-22-8-6-21(7-9-22)19-26-12-10-25(11-13-26)18-20-4-2-1-3-5-20/h1-9H,10-19H2,(H,24,28)
InChIKeyHCYIXGVANDHZKC-UHFFFAOYSA-N
XLogP2.27
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide with MolForge

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Related Compounds

4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
4-benzyl-N-[4-(2-morpholin-4-ylethyl)phenyl]piperazine-1-carboxamide
CID 60545892
4-benzyl-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894755
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 67037713
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 67037712

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140895054) is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is O=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is HCYIXGVANDHZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c28-23(27-14-16-31(29,30)17-15-27)24-22-8-6-21(7-9-22)19-26-12-10-25(11-13-26)18-20-4-2-1-3-5-20/h1-9H,10-19H2,(H,24,28).
What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140895054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).