N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide

C18H21N5O5S — CID 122488598

IUPACN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESO=CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H21N5O5S/c24-11-1-2-16(18(26)22-9-12-29(27,28)13-10-22)20-17(25)14-3-5-15(6-4-14)23-8-7-19-21-23/h3-8,11,16H,1-2,9-10,12-13H2,(H,20,25)/t16-/m0/s1
InChIKeyDCPLASPWMRIRCK-INIZCTEOSA-N
MW419.46 g/mol
LogP-0.40
Rot. Bonds7

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122488598) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
PubChem CID122488598
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC NameN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESO=CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H21N5O5S/c24-11-1-2-16(18(26)22-9-12-29(27,28)13-10-22)20-17(25)14-3-5-15(6-4-14)23-8-7-19-21-23/h3-8,11,16H,1-2,9-10,12-13H2,(H,20,25)/t16-/m0/s1
InChIKeyDCPLASPWMRIRCK-INIZCTEOSA-N
XLogP-0.40
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
CID 135367028
2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
CID 135367151
N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122460661
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxy-1-oxopentan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 122488593
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488109
N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488184
4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide
CID 122488696
N-[(2S)-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-[4-(trideuteriomethyl)piperazin-1-yl]pentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488187
N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 156548914
N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 159113930
N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 135367337
N-[1-(4-cyano-4-fluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 134532894

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122488598) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide is O=CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The InChIKey is DCPLASPWMRIRCK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O5S/c24-11-1-2-16(18(26)22-9-12-29(27,28)13-10-22)20-17(25)14-3-5-15(6-4-14)23-8-7-19-21-23/h3-8,11,16H,1-2,9-10,12-13H2,(H,20,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide?
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 419.46 g/mol, XLogP of -0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122488598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).