3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide

C30H33ClN4OS — CID 5240943

IUPAC3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide
SMILESCC(C)N(CCC(=O)NCCC(c1ccccc1)c1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C30H33ClN4OS/c1-22(2)35(30-33-28(34-37-30)21-23-13-15-26(31)16-14-23)20-18-29(36)32-19-17-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,22,27H,17-21H2,1-2H3,(H,32,36)
InChIKeyVXDHTTQESFKNIY-UHFFFAOYSA-N
MW533.14 g/mol
LogP6.73
Rot. Bonds12

About 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide

3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide (PubChem CID 5240943) has the molecular formula C30H33ClN4OS and a molecular weight of 533.14 g/mol. Its IUPAC name is 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide.

Molecular Properties

Compound Name3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide
PubChem CID5240943
Molecular FormulaC30H33ClN4OS
Molecular Weight533.14 g/mol
Exact Mass532.21
IUPAC Name3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide
SMILESCC(C)N(CCC(=O)NCCC(c1ccccc1)c1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C30H33ClN4OS/c1-22(2)35(30-33-28(34-37-30)21-23-13-15-26(31)16-14-23)20-18-29(36)32-19-17-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,22,27H,17-21H2,1-2H3,(H,32,36)
InChIKeyVXDHTTQESFKNIY-UHFFFAOYSA-N
XLogP6.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.14
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
CID 7362368
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3910416
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide
CID 3627681
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(pyridin-2-ylmethyl)propanamide
CID 3360923
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
CID 4002652
N-benzyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3297445
N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3970158
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 4619120
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
CID 3639636
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 3892734

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide?
The IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide (CID 5240943) is 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide.
What is the SMILES notation for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide?
The canonical SMILES for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide is CC(C)N(CCC(=O)NCCC(c1ccccc1)c1ccccc1)c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide?
The InChIKey is VXDHTTQESFKNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4OS/c1-22(2)35(30-33-28(34-37-30)21-23-13-15-26(31)16-14-23)20-18-29(36)32-19-17-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,22,27H,17-21H2,1-2H3,(H,32,36).
What are the key properties of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide?
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide has a molecular weight of 533.14 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide is sourced from PubChem (CID 5240943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).