2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide

C25H28N8O4S2 — CID 123442989

IUPAC2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(C3CCC(c4nnc(NC(=O)CC5=NCC(OC)C=C5)s4)C3)s2)nc1
InChIInChI=1S/C25H28N8O4S2/c1-36-18-7-5-16(26-12-18)10-20(34)28-24-32-30-22(38-24)14-3-4-15(9-14)23-31-33-25(39-23)29-21(35)11-17-6-8-19(37-2)13-27-17/h5-8,12,14-15,19H,3-4,9-11,13H2,1-2H3,(H,28,32,34)(H,29,33,35)
InChIKeyYANDRXKCYHFEMP-UHFFFAOYSA-N
MW568.69 g/mol
LogP3.38
Rot. Bonds10

About 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123442989) has the molecular formula C25H28N8O4S2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123442989
Molecular FormulaC25H28N8O4S2
Molecular Weight568.69 g/mol
Exact Mass568.17
IUPAC Name2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(C3CCC(c4nnc(NC(=O)CC5=NCC(OC)C=C5)s4)C3)s2)nc1
InChIInChI=1S/C25H28N8O4S2/c1-36-18-7-5-16(26-12-18)10-20(34)28-24-32-30-22(38-24)14-3-4-15(9-14)23-31-33-25(39-23)29-21(35)11-17-6-8-19(37-2)13-27-17/h5-8,12,14-15,19H,3-4,9-11,13H2,1-2H3,(H,28,32,34)(H,29,33,35)
InChIKeyYANDRXKCYHFEMP-UHFFFAOYSA-N
XLogP3.38
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123442989) is 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(CC(=O)Nc2nnc(C3CCC(c4nnc(NC(=O)CC5=NCC(OC)C=C5)s4)C3)s2)nc1.
What is the InChIKey of 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YANDRXKCYHFEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4S2/c1-36-18-7-5-16(26-12-18)10-20(34)28-24-32-30-22(38-24)14-3-4-15(9-14)23-31-33-25(39-23)29-21(35)11-17-6-8-19(37-2)13-27-17/h5-8,12,14-15,19H,3-4,9-11,13H2,1-2H3,(H,28,32,34)(H,29,33,35).
What are the key properties of 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 568.69 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2,3-dihydropyridin-6-yl)-N-[5-[3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123442989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).