N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide

C35H47N7O3S — CID 163704289

IUPACN-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C)C(=O)CC1C=CC=C(CC(=O)Nc2nnc(CCCCC3=CC=C(NC(=O)Cc4ccccc4)N(C)N3)s2)C1C
InChIInChI=1S/C35H47N7O3S/c1-24(2)23-41(4)34(45)22-28-15-11-14-27(25(28)3)21-32(44)37-35-39-38-33(46-35)17-10-9-16-29-18-19-30(42(5)40-29)36-31(43)20-26-12-7-6-8-13-26/h6-8,11-15,18-19,24-25,28,40H,9-10,16-17,20-23H2,1-5H3,(H,36,43)(H,37,39,44)
InChIKeyVSTCCGYAAKGABN-UHFFFAOYSA-N
MW645.87 g/mol
LogP5.37
Rot. Bonds15

About N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide

N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 163704289) has the molecular formula C35H47N7O3S and a molecular weight of 645.87 g/mol. Its IUPAC name is N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID163704289
Molecular FormulaC35H47N7O3S
Molecular Weight645.87 g/mol
Exact Mass645.35
IUPAC NameN-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C)C(=O)CC1C=CC=C(CC(=O)Nc2nnc(CCCCC3=CC=C(NC(=O)Cc4ccccc4)N(C)N3)s2)C1C
InChIInChI=1S/C35H47N7O3S/c1-24(2)23-41(4)34(45)22-28-15-11-14-27(25(28)3)21-32(44)37-35-39-38-33(46-35)17-10-9-16-29-18-19-30(42(5)40-29)36-31(43)20-26-12-7-6-8-13-26/h6-8,11-15,18-19,24-25,28,40H,9-10,16-17,20-23H2,1-5H3,(H,36,43)(H,37,39,44)
InChIKeyVSTCCGYAAKGABN-UHFFFAOYSA-N
XLogP5.37
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methylcyclohexa-2,4-dien-1-yl)-N-[[6-methyl-5-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-yl]methyl]acetamide
CID 139499481
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
2-(2-methyl-2,3-dihydropyridin-3-yl)-N-[5-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123521404
2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide
CID 155261339
N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
CID 166875802
2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163921152
N-(5-pent-4-ynyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 118621023
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 71457143
2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90183269
2-(4-ethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26209657

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide (CID 163704289) is N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide is CC(C)CN(C)C(=O)CC1C=CC=C(CC(=O)Nc2nnc(CCCCC3=CC=C(NC(=O)Cc4ccccc4)N(C)N3)s2)C1C.
What is the InChIKey of N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is VSTCCGYAAKGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O3S/c1-24(2)23-41(4)34(45)22-28-15-11-14-27(25(28)3)21-32(44)37-35-39-38-33(46-35)17-10-9-16-29-18-19-30(42(5)40-29)36-31(43)20-26-12-7-6-8-13-26/h6-8,11-15,18-19,24-25,28,40H,9-10,16-17,20-23H2,1-5H3,(H,36,43)(H,37,39,44).
What are the key properties of N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide?
N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 645.87 g/mol, XLogP of 5.37, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[6-methyl-5-[2-[[5-[4-[2-methyl-3-[(2-phenylacetyl)amino]-1H-pyridazin-6-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]cyclohexa-2,4-dien-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 163704289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).