3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide

C22H24ClFN6O3S — CID 76643022

IUPAC3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide
SMILESCc1nnnn1-c1cc(C(=O)NC(C)CN2CCS(=O)(=O)CC2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H24ClFN6O3S/c1-14(13-29-5-7-34(32,33)8-6-29)25-22(31)17-9-16(20-4-3-18(24)12-21(20)23)10-19(11-17)30-15(2)26-27-28-30/h3-4,9-12,14H,5-8,13H2,1-2H3,(H,25,31)
InChIKeyLVKHRFHVKXPCGZ-UHFFFAOYSA-N
MW506.99 g/mol
LogP2.28
Rot. Bonds6

About 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide

3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide (PubChem CID 76643022) has the molecular formula C22H24ClFN6O3S and a molecular weight of 506.99 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide
PubChem CID76643022
Molecular FormulaC22H24ClFN6O3S
Molecular Weight506.99 g/mol
Exact Mass506.13
IUPAC Name3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide
SMILESCc1nnnn1-c1cc(C(=O)NC(C)CN2CCS(=O)(=O)CC2)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H24ClFN6O3S/c1-14(13-29-5-7-34(32,33)8-6-29)25-22(31)17-9-16(20-4-3-18(24)12-21(20)23)10-19(11-17)30-15(2)26-27-28-30/h3-4,9-12,14H,5-8,13H2,1-2H3,(H,25,31)
InChIKeyLVKHRFHVKXPCGZ-UHFFFAOYSA-N
XLogP2.28
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide
CID 42641939
3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid
CID 69000545
3-(2-chloro-4-fluorophenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-(1,3-thiazol-5-yl)benzamide
CID 66678322
3-(2-chloro-4-methylphenyl)-N-[1-(3-fluoropiperidin-1-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide
CID 76643026
N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide
CID 90844883
3-(2,4-dichlorophenyl)-N-(1-methoxypropan-2-yl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 91194653
3-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 76643050
3-(5-tert-butyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 76643046
[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
CID 122635637
3-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-(5-propyltetrazol-1-yl)benzamide
CID 76643078
3-(2-fluorophenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-(tetrazol-1-yl)benzamide
CID 76643056
N-[(2S)-4-(2-chlorophenyl)butan-2-yl]-3-(5-methyltetrazol-1-yl)benzamide
CID 92614116

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide (CID 76643022) is 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide is Cc1nnnn1-c1cc(C(=O)NC(C)CN2CCS(=O)(=O)CC2)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide?
The InChIKey is LVKHRFHVKXPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3S/c1-14(13-29-5-7-34(32,33)8-6-29)25-22(31)17-9-16(20-4-3-18(24)12-21(20)23)10-19(11-17)30-15(2)26-27-28-30/h3-4,9-12,14H,5-8,13H2,1-2H3,(H,25,31).
What are the key properties of 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide?
3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide has a molecular weight of 506.99 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide is sourced from PubChem (CID 76643022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).