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

C31H36N4O2S — CID 3993422

IUPACN-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCOc1cccc(Cc2nsc(N(CCC(=O)NCCC(c3ccccc3)c3ccccc3)C(C)C)n2)c1
InChIInChI=1S/C31H36N4O2S/c1-23(2)35(31-33-29(34-38-31)22-24-11-10-16-27(21-24)37-3)20-18-30(36)32-19-17-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-16,21,23,28H,17-20,22H2,1-3H3,(H,32,36)
InChIKeyVOFSGCSVONFRBB-UHFFFAOYSA-N
MW528.72 g/mol
LogP6.08
Rot. Bonds13

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

N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (PubChem CID 3993422) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
PubChem CID3993422
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC NameN-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCOc1cccc(Cc2nsc(N(CCC(=O)NCCC(c3ccccc3)c3ccccc3)C(C)C)n2)c1
InChIInChI=1S/C31H36N4O2S/c1-23(2)35(31-33-29(34-38-31)22-24-11-10-16-27(21-24)37-3)20-18-30(36)32-19-17-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-16,21,23,28H,17-20,22H2,1-3H3,(H,32,36)
InChIKeyVOFSGCSVONFRBB-UHFFFAOYSA-N
XLogP6.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,3-diphenylpropyl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 3993756
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3,3-diphenylpropyl)propanamide
CID 5240943
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
CID 4002652
1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
CID 3967227
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
CID 4209267
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
3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propylpropanamide
CID 4018276
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 4313059
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7296694
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 4619120
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide
CID 3622092

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The IUPAC name of N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (CID 3993422) is N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide is COc1cccc(Cc2nsc(N(CCC(=O)NCCC(c3ccccc3)c3ccccc3)C(C)C)n2)c1.
What is the InChIKey of N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The InChIKey is VOFSGCSVONFRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-23(2)35(31-33-29(34-38-31)22-24-11-10-16-27(21-24)37-3)20-18-30(36)32-19-17-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-16,21,23,28H,17-20,22H2,1-3H3,(H,32,36).
What are the key properties of N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide has a molecular weight of 528.72 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide is sourced from PubChem (CID 3993422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).