N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide

C29H34N6O2S — CID 134302438

IUPACN-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide
SMILESCOC(Nc1nnc(CCCCc2ccc(NC(=O)C(C)c3ccccc3)nn2)s1)C(C)c1ccccc1
InChIInChI=1S/C29H34N6O2S/c1-20(22-12-6-4-7-13-22)27(36)30-25-19-18-24(32-33-25)16-10-11-17-26-34-35-29(38-26)31-28(37-3)21(2)23-14-8-5-9-15-23/h4-9,12-15,18-21,28H,10-11,16-17H2,1-3H3,(H,31,35)(H,30,33,36)
InChIKeyOXZXDTHLZPLVNO-UHFFFAOYSA-N
MW530.70 g/mol
LogP5.82
Rot. Bonds13

About N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide

N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide (PubChem CID 134302438) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide
PubChem CID134302438
Molecular FormulaC29H34N6O2S
Molecular Weight530.70 g/mol
Exact Mass530.25
IUPAC NameN-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide
SMILESCOC(Nc1nnc(CCCCc2ccc(NC(=O)C(C)c3ccccc3)nn2)s1)C(C)c1ccccc1
InChIInChI=1S/C29H34N6O2S/c1-20(22-12-6-4-7-13-22)27(36)30-25-19-18-24(32-33-25)16-10-11-17-26-34-35-29(38-26)31-28(37-3)21(2)23-14-8-5-9-15-23/h4-9,12-15,18-21,28H,10-11,16-17H2,1-3H3,(H,31,35)(H,30,33,36)
InChIKeyOXZXDTHLZPLVNO-UHFFFAOYSA-N
XLogP5.82
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide?
The IUPAC name of N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide (CID 134302438) is N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide.
What is the SMILES notation for N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide?
The canonical SMILES for N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide is COC(Nc1nnc(CCCCc2ccc(NC(=O)C(C)c3ccccc3)nn2)s1)C(C)c1ccccc1.
What is the InChIKey of N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide?
The InChIKey is OXZXDTHLZPLVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-20(22-12-6-4-7-13-22)27(36)30-25-19-18-24(32-33-25)16-10-11-17-26-34-35-29(38-26)31-28(37-3)21(2)23-14-8-5-9-15-23/h4-9,12-15,18-21,28H,10-11,16-17H2,1-3H3,(H,31,35)(H,30,33,36).
What are the key properties of N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide?
N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide has a molecular weight of 530.70 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[(1-methoxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide is sourced from PubChem (CID 134302438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).