3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide

C22H26N6O2S — CID 44599894

IUPAC3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CN3CCS(=O)CC3)cc(-n3cnnn3)c2)cc1
InChIInChI=1S/C22H26N6O2S/c1-16-3-5-18(6-4-16)19-11-20(13-21(12-19)28-15-23-25-26-28)22(29)24-17(2)14-27-7-9-31(30)10-8-27/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyMHJHLYAIFNCDMV-KRWDZBQOSA-N
MW438.56 g/mol
LogP1.82
Rot. Bonds6

About 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide

3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide (PubChem CID 44599894) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide
PubChem CID44599894
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CN3CCS(=O)CC3)cc(-n3cnnn3)c2)cc1
InChIInChI=1S/C22H26N6O2S/c1-16-3-5-18(6-4-16)19-11-20(13-21(12-19)28-15-23-25-26-28)22(29)24-17(2)14-27-7-9-31(30)10-8-27/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyMHJHLYAIFNCDMV-KRWDZBQOSA-N
XLogP1.82
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-5-(tetrazol-1-yl)benzamide
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N-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-(triazol-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide?
The IUPAC name of 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide (CID 44599894) is 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@@H](C)CN3CCS(=O)CC3)cc(-n3cnnn3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide?
The InChIKey is MHJHLYAIFNCDMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-16-3-5-18(6-4-16)19-11-20(13-21(12-19)28-15-23-25-26-28)22(29)24-17(2)14-27-7-9-31(30)10-8-27/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H,24,29)/t17-/m0/s1.
What are the key properties of 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide?
3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide has a molecular weight of 438.56 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[(2S)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 44599894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).