N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide

C27H27N5O3S — CID 118622621

IUPACN-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)c1
InChIInChI=1S/C27H27N5O3S/c33-23(17-20-9-3-1-4-10-20)28-22-14-16-32(26(35)19-22)15-8-7-13-25-30-31-27(36-25)29-24(34)18-21-11-5-2-6-12-21/h1-6,9-12,14,16,19H,7-8,13,15,17-18H2,(H,28,33)(H,29,31,34)
InChIKeyOCKGYHNAFJXNHK-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.09
Rot. Bonds11

About N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide

N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide (PubChem CID 118622621) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide
PubChem CID118622621
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC NameN-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)c1
InChIInChI=1S/C27H27N5O3S/c33-23(17-20-9-3-1-4-10-20)28-22-14-16-32(26(35)19-22)15-8-7-13-25-30-31-27(36-25)29-24(34)18-21-11-5-2-6-12-21/h1-6,9-12,14,16,19H,7-8,13,15,17-18H2,(H,28,33)(H,29,31,34)
InChIKeyOCKGYHNAFJXNHK-UHFFFAOYSA-N
XLogP4.09
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide (CID 118622621) is N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)c1.
What is the InChIKey of N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?
The InChIKey is OCKGYHNAFJXNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c33-23(17-20-9-3-1-4-10-20)28-22-14-16-32(26(35)19-22)15-8-7-13-25-30-31-27(36-25)29-24(34)18-21-11-5-2-6-12-21/h1-6,9-12,14,16,19H,7-8,13,15,17-18H2,(H,28,33)(H,29,31,34).
What are the key properties of N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide?
N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide has a molecular weight of 501.61 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-4-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 118622621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).