1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one

C22H29ClN4OS — CID 3447253

IUPAC1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C22H29ClN4OS/c23-19-9-6-18(7-10-19)16-20-24-22(29-25-20)27-13-3-12-26(14-15-27)21(28)11-8-17-4-1-2-5-17/h6-7,9-10,17H,1-5,8,11-16H2
InChIKeyRHSBFWOONGRRES-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one

1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 3447253) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
PubChem CID3447253
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC Name1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C22H29ClN4OS/c23-19-9-6-18(7-10-19)16-20-24-22(29-25-20)27-13-3-12-26(14-15-27)21(28)11-8-17-4-1-2-5-17/h6-7,9-10,17H,1-5,8,11-16H2
InChIKeyRHSBFWOONGRRES-UHFFFAOYSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one 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

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108547690
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 3520837
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one (CID 3447253) is 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)N1CCCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1.
What is the InChIKey of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is RHSBFWOONGRRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4OS/c23-19-9-6-18(7-10-19)16-20-24-22(29-25-20)27-13-3-12-26(14-15-27)21(28)11-8-17-4-1-2-5-17/h6-7,9-10,17H,1-5,8,11-16H2.
What are the key properties of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one?
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 433.02 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 3447253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).