benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate

C20H28N4O3S — CID 55944795

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate
SMILESCCCCCc1nnc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)s1
InChIInChI=1S/C20H28N4O3S/c1-4-5-7-12-16-23-24-19(28-16)22-18(25)17(14(2)3)21-20(26)27-13-15-10-8-6-9-11-15/h6,8-11,14,17H,4-5,7,12-13H2,1-3H3,(H,21,26)(H,22,24,25)/t17-/m0/s1
InChIKeyABDMNCYXMPSATE-KRWDZBQOSA-N
MW404.54 g/mol
LogP4.16
Rot. Bonds10

About benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate (PubChem CID 55944795) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate
PubChem CID55944795
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate
SMILESCCCCCc1nnc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)s1
InChIInChI=1S/C20H28N4O3S/c1-4-5-7-12-16-23-24-19(28-16)22-18(25)17(14(2)3)21-20(26)27-13-15-10-8-6-9-11-15/h6,8-11,14,17H,4-5,7,12-13H2,1-3H3,(H,21,26)(H,22,24,25)/t17-/m0/s1
InChIKeyABDMNCYXMPSATE-KRWDZBQOSA-N
XLogP4.16
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(2-phenylacetyl)amino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55360781
benzyl N-[(2S,3R)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 2479272
benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 60616500
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10669657
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
[3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146174604
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide
CID 4122363

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate (CID 55944795) is benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate is CCCCCc1nnc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)s1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate?
The InChIKey is ABDMNCYXMPSATE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-5-7-12-16-23-24-19(28-16)22-18(25)17(14(2)3)21-20(26)27-13-15-10-8-6-9-11-15/h6,8-11,14,17H,4-5,7,12-13H2,1-3H3,(H,21,26)(H,22,24,25)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate has a molecular weight of 404.54 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 55944795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).