N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C32H37N7O3S — CID 139499831

IUPACN-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN4CCCCC4O)c3)s2)nn1
InChIInChI=1S/C32H37N7O3S/c40-28(20-23-9-2-1-3-10-23)33-27-17-16-26(35-36-27)13-4-5-14-30-37-38-32(43-30)34-29(41)21-24-11-8-12-25(19-24)22-39-18-7-6-15-31(39)42/h1-3,8-12,16-17,19,31,42H,4-7,13-15,18,20-22H2,(H,33,36,40)(H,34,38,41)
InChIKeyXPQDYVZRMUYRDK-UHFFFAOYSA-N
MW599.76 g/mol
LogP4.56
Rot. Bonds13

About N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 139499831) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID139499831
Molecular FormulaC32H37N7O3S
Molecular Weight599.76 g/mol
Exact Mass599.27
IUPAC NameN-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN4CCCCC4O)c3)s2)nn1
InChIInChI=1S/C32H37N7O3S/c40-28(20-23-9-2-1-3-10-23)33-27-17-16-26(35-36-27)13-4-5-14-30-37-38-32(43-30)34-29(41)21-24-11-8-12-25(19-24)22-39-18-7-6-15-31(39)42/h1-3,8-12,16-17,19,31,42H,4-7,13-15,18,20-22H2,(H,33,36,40)(H,34,38,41)
InChIKeyXPQDYVZRMUYRDK-UHFFFAOYSA-N
XLogP4.56
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 139499831) is N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN4CCCCC4O)c3)s2)nn1.
What is the InChIKey of N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is XPQDYVZRMUYRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3S/c40-28(20-23-9-2-1-3-10-23)33-27-17-16-26(35-36-27)13-4-5-14-30-37-38-32(43-30)34-29(41)21-24-11-8-12-25(19-24)22-39-18-7-6-15-31(39)42/h1-3,8-12,16-17,19,31,42H,4-7,13-15,18,20-22H2,(H,33,36,40)(H,34,38,41).
What are the key properties of N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 599.76 g/mol, XLogP of 4.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-[3-[(2-hydroxypiperidin-1-yl)methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 139499831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).