3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C22H22FN5O3S — CID 122640805

IUPAC3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(-c3ccc(F)cc3)cc(-n3nnnc3C3CC3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C22H22FN5O3S/c1-22(8-9-32(30,31)13-22)24-21(29)17-10-16(14-4-6-18(23)7-5-14)11-19(12-17)28-20(15-2-3-15)25-26-27-28/h4-7,10-12,15H,2-3,8-9,13H2,1H3,(H,24,29)
InChIKeyLIFBRLFYQWVZPJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.65
Rot. Bonds5

About 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 122640805) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID122640805
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(-c3ccc(F)cc3)cc(-n3nnnc3C3CC3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C22H22FN5O3S/c1-22(8-9-32(30,31)13-22)24-21(29)17-10-16(14-4-6-18(23)7-5-14)11-19(12-17)28-20(15-2-3-15)25-26-27-28/h4-7,10-12,15H,2-3,8-9,13H2,1H3,(H,24,29)
InChIKeyLIFBRLFYQWVZPJ-UHFFFAOYSA-N
XLogP2.65
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-3-(2,4-difluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 57850978
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 57851129
N-[1-(4-fluorophenyl)cyclopropyl]-3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 57851302
3-(2-chloro-4-fluorophenyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide
CID 57851312
N-cyclopropyl-3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)benzamide
CID 57851363
N-[1-(3-fluorophenyl)cyclopropyl]-3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 57851491
3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]benzamide
CID 57851568
3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 57851642
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 76643033
3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide
CID 91363651
N-tert-butyl-3-(4-fluorophenyl)-5-(5-methyltetrazol-1-yl)benzamide
CID 122640739
3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 122640743

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 122640805) is 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is CC1(NC(=O)c2cc(-c3ccc(F)cc3)cc(-n3nnnc3C3CC3)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is LIFBRLFYQWVZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-22(8-9-32(30,31)13-22)24-21(29)17-10-16(14-4-6-18(23)7-5-14)11-19(12-17)28-20(15-2-3-15)25-26-27-28/h4-7,10-12,15H,2-3,8-9,13H2,1H3,(H,24,29).
What are the key properties of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 455.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyltetrazol-1-yl)-5-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 122640805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).