N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide

C23H31N5O3S — CID 1398032

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H31N5O3S/c1-31-19-10-6-5-9-18(19)27-13-15-28(16-14-27)21(30)12-11-20(29)24-23-26-25-22(32-23)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,24,26,29)
InChIKeyJMXREUGVMOWPFH-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.66
Rot. Bonds7

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide (PubChem CID 1398032) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
PubChem CID1398032
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H31N5O3S/c1-31-19-10-6-5-9-18(19)27-13-15-28(16-14-27)21(30)12-11-20(29)24-23-26-25-22(32-23)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,24,26,29)
InChIKeyJMXREUGVMOWPFH-UHFFFAOYSA-N
XLogP3.66
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
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N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 52899109
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 35271725
2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163300
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide
CID 1409643
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 22198602
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684814
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
1-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 133447400
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 108729726
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide (CID 1398032) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide is COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The InChIKey is JMXREUGVMOWPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-31-19-10-6-5-9-18(19)27-13-15-28(16-14-27)21(30)12-11-20(29)24-23-26-25-22(32-23)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,24,26,29).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide has a molecular weight of 457.60 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 1398032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).