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

C31H35N7O3S — CID 74982714

IUPACN-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESCCCNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIInChI=1S/C31H35N7O3S/c1-2-17-32-27(39)20-23-11-8-12-24(18-23)21-29(41)34-31-38-37-30(42-31)14-7-6-13-25-15-16-26(36-35-25)33-28(40)19-22-9-4-3-5-10-22/h3-5,8-12,15-16,18H,2,6-7,13-14,17,19-21H2,1H3,(H,32,39)(H,33,36,40)(H,34,38,41)
InChIKeyDLMLJJXSIMKLGG-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.32
Rot. Bonds15

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

N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982714) has the molecular formula C31H35N7O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]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-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID74982714
Molecular FormulaC31H35N7O3S
Molecular Weight585.73 g/mol
Exact Mass585.25
IUPAC NameN-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESCCCNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIInChI=1S/C31H35N7O3S/c1-2-17-32-27(39)20-23-11-8-12-24(18-23)21-29(41)34-31-38-37-30(42-31)14-7-6-13-25-15-16-26(36-35-25)33-28(40)19-22-9-4-3-5-10-22/h3-5,8-12,15-16,18H,2,6-7,13-14,17,19-21H2,1H3,(H,32,39)(H,33,36,40)(H,34,38,41)
InChIKeyDLMLJJXSIMKLGG-UHFFFAOYSA-N
XLogP4.32
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.32
H-Bond Donors ≤ 53
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-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]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-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982714) is N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]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-oxo-2-(propylamino)ethyl]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-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is CCCNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.
What is the InChIKey of N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is DLMLJJXSIMKLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3S/c1-2-17-32-27(39)20-23-11-8-12-24(18-23)21-29(41)34-31-38-37-30(42-31)14-7-6-13-25-15-16-26(36-35-25)33-28(40)19-22-9-4-3-5-10-22/h3-5,8-12,15-16,18H,2,6-7,13-14,17,19-21H2,1H3,(H,32,39)(H,33,36,40)(H,34,38,41).
What are the key properties of N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 585.73 g/mol, XLogP of 4.32, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).