[1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate

C25H37N5O3S2 — CID 21404034

IUPAC[1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate
SMILESCCCCCCc1ccc(NC(=O)OC2CCN(C)C(=O)N2c2nnc(SCCCCC)s2)cc1
InChIInChI=1S/C25H37N5O3S2/c1-4-6-8-9-11-19-12-14-20(15-13-19)26-23(31)33-21-16-17-29(3)25(32)30(21)22-27-28-24(35-22)34-18-10-7-5-2/h12-15,21H,4-11,16-18H2,1-3H3,(H,26,31)
InChIKeyZSGJAUIVCVTHQH-UHFFFAOYSA-N
MW519.74 g/mol
LogP6.78
Rot. Bonds13

About [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate

[1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate (PubChem CID 21404034) has the molecular formula C25H37N5O3S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate.

Molecular Properties

Compound Name[1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate
PubChem CID21404034
Molecular FormulaC25H37N5O3S2
Molecular Weight519.74 g/mol
Exact Mass519.23
IUPAC Name[1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate
SMILESCCCCCCc1ccc(NC(=O)OC2CCN(C)C(=O)N2c2nnc(SCCCCC)s2)cc1
InChIInChI=1S/C25H37N5O3S2/c1-4-6-8-9-11-19-12-14-20(15-13-19)26-23(31)33-21-16-17-29(3)25(32)30(21)22-27-28-24(35-22)34-18-10-7-5-2/h12-15,21H,4-11,16-18H2,1-3H3,(H,26,31)
InChIKeyZSGJAUIVCVTHQH-UHFFFAOYSA-N
XLogP6.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.74
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
CID 21400119
3-[(4-decylphenyl)carbamoyloxy]pyrrolidine-1-carboxylic acid
CID 174193096
1-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-4-(methoxymethyl)-3-methylimidazolidin-2-one
CID 70619872
2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410086
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
CID 44956537
N-(4-heptylphenyl)heptanamide
CID 101077737
N'-(4-dodecylphenyl)oxamide
CID 118096540
N-(4-butylphenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 78808991
2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 136652792
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 44956458
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4-pentylphenyl)benzamide
CID 55432816
1-methyl-4-morpholin-4-yl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)imidazolidin-2-one
CID 70638431

Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate?
The IUPAC name of [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate (CID 21404034) is [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate.
What is the SMILES notation for [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate?
The canonical SMILES for [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate is CCCCCCc1ccc(NC(=O)OC2CCN(C)C(=O)N2c2nnc(SCCCCC)s2)cc1.
What is the InChIKey of [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate?
The InChIKey is ZSGJAUIVCVTHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3S2/c1-4-6-8-9-11-19-12-14-20(15-13-19)26-23(31)33-21-16-17-29(3)25(32)30(21)22-27-28-24(35-22)34-18-10-7-5-2/h12-15,21H,4-11,16-18H2,1-3H3,(H,26,31).
What are the key properties of [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate?
[1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate has a molecular weight of 519.74 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate is sourced from PubChem (CID 21404034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).