N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide

C25H30N4O3S — CID 93100254

IUPACN-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C25H30N4O3S/c1-3-4-5-9-15-22(30)26-21(16-18-11-7-6-8-12-18)23(31)27-25-29-28-24(33-25)19-13-10-14-20(17-19)32-2/h6-8,10-14,17,21H,3-5,9,15-16H2,1-2H3,(H,26,30)(H,27,29,31)/t21-/m0/s1
InChIKeyONSDYUGAQDLDRB-NRFANRHFSA-N
MW466.61 g/mol
LogP4.85
Rot. Bonds12

About N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide

N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide (PubChem CID 93100254) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide
PubChem CID93100254
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C25H30N4O3S/c1-3-4-5-9-15-22(30)26-21(16-18-11-7-6-8-12-18)23(31)27-25-29-28-24(33-25)19-13-10-14-20(17-19)32-2/h6-8,10-14,17,21H,3-5,9,15-16H2,1-2H3,(H,26,30)(H,27,29,31)/t21-/m0/s1
InChIKeyONSDYUGAQDLDRB-NRFANRHFSA-N
XLogP4.85
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.85
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

N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 92961246
N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide
CID 98396617
2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42662234
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
CID 42662236
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 93100236
(3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide
CID 93100232
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42662238
4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98346972
(2R)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]propanamide
CID 7288486
2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42758095
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 42662228
N-[(2R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 7327009

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide?
The IUPAC name of N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide (CID 93100254) is N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide.
What is the SMILES notation for N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide?
The canonical SMILES for N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide is CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(OC)c2)s1.
What is the InChIKey of N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide?
The InChIKey is ONSDYUGAQDLDRB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-3-4-5-9-15-22(30)26-21(16-18-11-7-6-8-12-18)23(31)27-25-29-28-24(33-25)19-13-10-14-20(17-19)32-2/h6-8,10-14,17,21H,3-5,9,15-16H2,1-2H3,(H,26,30)(H,27,29,31)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide?
N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide has a molecular weight of 466.61 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]heptanamide is sourced from PubChem (CID 93100254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).