3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one

C29H25N5OS — CID 11283259

IUPAC3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one
SMILESNc1nnc(-c2cnc(-c3ccc(CNCCC(=O)c4ccccc4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C29H25N5OS/c30-29-34-33-28(36-29)24-17-25(21-7-3-1-4-8-21)27(32-19-24)23-13-11-20(12-14-23)18-31-16-15-26(35)22-9-5-2-6-10-22/h1-14,17,19,31H,15-16,18H2,(H2,30,34)
InChIKeyQFYQBLZUUJQWLZ-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.88
Rot. Bonds9

About 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one

3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one (PubChem CID 11283259) has the molecular formula C29H25N5OS and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one
PubChem CID11283259
Molecular FormulaC29H25N5OS
Molecular Weight491.62 g/mol
Exact Mass491.18
IUPAC Name3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one
SMILESNc1nnc(-c2cnc(-c3ccc(CNCCC(=O)c4ccccc4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C29H25N5OS/c30-29-34-33-28(36-29)24-17-25(21-7-3-1-4-8-21)27(32-19-24)23-13-11-20(12-14-23)18-31-16-15-26(35)22-9-5-2-6-10-22/h1-14,17,19,31H,15-16,18H2,(H2,30,34)
InChIKeyQFYQBLZUUJQWLZ-UHFFFAOYSA-N
XLogP5.88
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one with MolForge

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Related Compounds

3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one
CID 58758706
3-[(4-acetylphenyl)methylamino]-1-phenylpropan-1-one
CID 71326148
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
6-(4-chlorophenyl)-5-phenylpyridine-3-carboxamide
CID 90957750
3-(benzylamino)-1-(3-hydroxyphenyl)propan-1-one
CID 53446398
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 142785820
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 110873740
[4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone
CID 155133296
3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
CID 22057743
3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid
CID 59773066
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
CID 59773052

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one?
The IUPAC name of 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one (CID 11283259) is 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one?
The canonical SMILES for 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one is Nc1nnc(-c2cnc(-c3ccc(CNCCC(=O)c4ccccc4)cc3)c(-c3ccccc3)c2)s1.
What is the InChIKey of 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one?
The InChIKey is QFYQBLZUUJQWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5OS/c30-29-34-33-28(36-29)24-17-25(21-7-3-1-4-8-21)27(32-19-24)23-13-11-20(12-14-23)18-31-16-15-26(35)22-9-5-2-6-10-22/h1-14,17,19,31H,15-16,18H2,(H2,30,34).
What are the key properties of 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one?
3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one has a molecular weight of 491.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one is sourced from PubChem (CID 11283259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).