2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide

C46H44N16O4S4 — CID 157376623

IUPAC2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1.O=C(Cc1ccccn1)Nc1nnc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIInChI=1S/2C23H22N8O2S2/c2*32-18(12-16-5-1-3-7-24-16)26-22-30-28-20(34-22)11-14-9-15(10-14)21-29-31-23(35-21)27-19(33)13-17-6-2-4-8-25-17/h2*1-8,14-15H,9-13H2,(H,26,30,32)(H,27,31,33)
InChIKeyBKJZWQUZGQJXBL-UHFFFAOYSA-N
MW1013.23 g/mol
LogP6.56
Rot. Bonds18

About 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide

2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 157376623) has the molecular formula C46H44N16O4S4 and a molecular weight of 1013.23 g/mol. Its IUPAC name is 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID157376623
Molecular FormulaC46H44N16O4S4
Molecular Weight1013.23 g/mol
Exact Mass1012.26
IUPAC Name2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1.O=C(Cc1ccccn1)Nc1nnc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIInChI=1S/2C23H22N8O2S2/c2*32-18(12-16-5-1-3-7-24-16)26-22-30-28-20(34-22)11-14-9-15(10-14)21-29-31-23(35-21)27-19(33)13-17-6-2-4-8-25-17/h2*1-8,14-15H,9-13H2,(H,26,30,32)(H,27,31,33)
InChIKeyBKJZWQUZGQJXBL-UHFFFAOYSA-N
XLogP6.56
TPSA271.08 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.23
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 157376623) is 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccn1)Nc1nnc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1.O=C(Cc1ccccn1)Nc1nnc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1.
What is the InChIKey of 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BKJZWQUZGQJXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22N8O2S2/c2*32-18(12-16-5-1-3-7-24-16)26-22-30-28-20(34-22)11-14-9-15(10-14)21-29-31-23(35-21)27-19(33)13-17-6-2-4-8-25-17/h2*1-8,14-15H,9-13H2,(H,26,30,32)(H,27,31,33).
What are the key properties of 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 1013.23 g/mol, XLogP of 6.56, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-N-[5-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 157376623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).