3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

C26H30N6O4S2 — CID 123799050

IUPAC3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
SMILESCC1C=C(C(CO)C(=O)Nc2nnc(CCCc3nnc(NC(=O)C(CO)c4ccccc4)s3)s2)C=CC1
InChIInChI=1S/C26H30N6O4S2/c1-16-7-5-10-18(13-16)20(15-34)24(36)28-26-32-30-22(38-26)12-6-11-21-29-31-25(37-21)27-23(35)19(14-33)17-8-3-2-4-9-17/h2-5,8-10,13,16,19-20,33-34H,6-7,11-12,14-15H2,1H3,(H,27,31,35)(H,28,32,36)
InChIKeyKZQPKBCUCWLEGT-UHFFFAOYSA-N
MW554.70 g/mol
LogP3.35
Rot. Bonds12

About 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide

3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (PubChem CID 123799050) has the molecular formula C26H30N6O4S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
PubChem CID123799050
Molecular FormulaC26H30N6O4S2
Molecular Weight554.70 g/mol
Exact Mass554.18
IUPAC Name3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
SMILESCC1C=C(C(CO)C(=O)Nc2nnc(CCCc3nnc(NC(=O)C(CO)c4ccccc4)s3)s2)C=CC1
InChIInChI=1S/C26H30N6O4S2/c1-16-7-5-10-18(13-16)20(15-34)24(36)28-26-32-30-22(38-26)12-6-11-21-29-31-25(37-21)27-23(35)19(14-33)17-8-3-2-4-9-17/h2-5,8-10,13,16,19-20,33-34H,6-7,11-12,14-15H2,1H3,(H,27,31,35)(H,28,32,36)
InChIKeyKZQPKBCUCWLEGT-UHFFFAOYSA-N
XLogP3.35
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide with MolForge

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 74982520
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2972072
[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane
CID 158510911
2-amino-N-[5-[4-[5-(2-amino-2-phenylacetyl)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123326629
[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
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide
CID 123928031
2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 74982436
tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate
CID 145168259
2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 123729437

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
The IUPAC name of 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (CID 123799050) is 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide.
What is the SMILES notation for 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
The canonical SMILES for 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is CC1C=C(C(CO)C(=O)Nc2nnc(CCCc3nnc(NC(=O)C(CO)c4ccccc4)s3)s2)C=CC1.
What is the InChIKey of 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
The InChIKey is KZQPKBCUCWLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S2/c1-16-7-5-10-18(13-16)20(15-34)24(36)28-26-32-30-22(38-26)12-6-11-21-29-31-25(37-21)27-23(35)19(14-33)17-8-3-2-4-9-17/h2-5,8-10,13,16,19-20,33-34H,6-7,11-12,14-15H2,1H3,(H,27,31,35)(H,28,32,36).
What are the key properties of 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide?
3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide has a molecular weight of 554.70 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[5-[3-[5-[[3-hydroxy-2-(3-methylcyclohexa-1,5-dien-1-yl)propanoyl]amino]-1,3,4-thiadiazol-2-yl]propyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 123799050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).