1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione

C23H29ClN4O3S — CID 108729757

IUPAC1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-31-20-9-7-17(24)15-18(20)19(29)8-10-21(30)27-11-13-28(14-12-27)23-26-25-22(32-23)16-5-3-2-4-6-16/h7,9,15-16H,2-6,8,10-14H2,1H3
InChIKeyZDZPPTNEUGMJNS-UHFFFAOYSA-N
MW477.03 g/mol
LogP4.56
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione

1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 108729757) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID108729757
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-31-20-9-7-17(24)15-18(20)19(29)8-10-21(30)27-11-13-28(14-12-27)23-26-25-22(32-23)16-5-3-2-4-6-16/h7,9,15-16H,2-6,8,10-14H2,1H3
InChIKeyZDZPPTNEUGMJNS-UHFFFAOYSA-N
XLogP4.56
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 108729726
4-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753480
2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108729711
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108729687
1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108729587
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108753458
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108753475
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 108729776
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108729749
methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate
CID 108729734

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione (CID 108729757) is 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione is COc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is ZDZPPTNEUGMJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-31-20-9-7-17(24)15-18(20)19(29)8-10-21(30)27-11-13-28(14-12-27)23-26-25-22(32-23)16-5-3-2-4-6-16/h7,9,15-16H,2-6,8,10-14H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 477.03 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 108729757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).