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

C26H26N6O3S — CID 118622601

IUPACN-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)n1
InChIInChI=1S/C26H26N6O3S/c33-22(17-19-9-3-1-4-10-19)27-21-14-16-32(26(35)28-21)15-8-7-13-24-30-31-25(36-24)29-23(34)18-20-11-5-2-6-12-20/h1-6,9-12,14,16H,7-8,13,15,17-18H2,(H,29,31,34)(H,27,28,33,35)
InChIKeyUGKJGXXNOYNSQL-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.48
Rot. Bonds11

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

N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide (PubChem CID 118622601) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
PubChem CID118622601
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC NameN-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)n1
InChIInChI=1S/C26H26N6O3S/c33-22(17-19-9-3-1-4-10-19)27-21-14-16-32(26(35)28-21)15-8-7-13-24-30-31-25(36-24)29-23(34)18-20-11-5-2-6-12-20/h1-6,9-12,14,16H,7-8,13,15,17-18H2,(H,29,31,34)(H,27,28,33,35)
InChIKeyUGKJGXXNOYNSQL-UHFFFAOYSA-N
XLogP3.48
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]pyrimidin-4-yl]-2-phenylacetamide?
The IUPAC name of N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide (CID 118622601) is N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c(=O)n1.
What is the InChIKey of N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?
The InChIKey is UGKJGXXNOYNSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c33-22(17-19-9-3-1-4-10-19)27-21-14-16-32(26(35)28-21)15-8-7-13-24-30-31-25(36-24)29-23(34)18-20-11-5-2-6-12-20/h1-6,9-12,14,16H,7-8,13,15,17-18H2,(H,29,31,34)(H,27,28,33,35).
What are the key properties of N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?
N-[2-oxo-1-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide has a molecular weight of 502.60 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrimidin-4-yl]-2-phenylacetamide is sourced from PubChem (CID 118622601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).