benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate

C20H20N4O3S2 — CID 19098297

IUPACbenzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H20N4O3S2/c1-14(21-19(26)27-12-15-8-4-2-5-9-15)17(25)22-18-23-24-20(29-18)28-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyDTCBUQWACJOAPZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.08
Rot. Bonds8

About benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 19098297) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID19098297
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Namebenzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H20N4O3S2/c1-14(21-19(26)27-12-15-8-4-2-5-9-15)17(25)22-18-23-24-20(29-18)28-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyDTCBUQWACJOAPZ-UHFFFAOYSA-N
XLogP4.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3R)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
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benzyl N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
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N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
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N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
(2R)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
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benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
benzyl N-[(2S)-1-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]carbamate
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benzyl N-(3-oxobutan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 19098297) is benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DTCBUQWACJOAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-14(21-19(26)27-12-15-8-4-2-5-9-15)17(25)22-18-23-24-20(29-18)28-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 428.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 19098297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).