4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C20H27N5O5S2 — CID 3593770

IUPAC4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1
InChIInChI=1S/C20H27N5O5S2/c1-14(2)19-22-23-20(31-19)21-17(26)8-9-18(27)24-10-12-25(13-11-24)32(28,29)16-6-4-15(30-3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,21,23,26)
InChIKeyCRODTPDUHBEVJT-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.92
Rot. Bonds8

About 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 3593770) has the molecular formula C20H27N5O5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID3593770
Molecular FormulaC20H27N5O5S2
Molecular Weight481.60 g/mol
Exact Mass481.15
IUPAC Name4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1
InChIInChI=1S/C20H27N5O5S2/c1-14(2)19-22-23-20(31-19)21-17(26)8-9-18(27)24-10-12-25(13-11-24)32(28,29)16-6-4-15(30-3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,21,23,26)
InChIKeyCRODTPDUHBEVJT-UHFFFAOYSA-N
XLogP1.92
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 2997605
4-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}-N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3887994
1-(4-Methoxy-benzenesulfonyl)-piperidine-4-carboxylic acid [5-(2-piperidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 653564
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 2122613
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3214739
(Z)-N-(5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene)-1-[(4-methoxyphenyl)sulfonyl]prolinamide
CID 3874953
4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4616513
N-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxobutanamide
CID 4872315
1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 16257598
4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 1623710
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2014177
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31912931

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 3593770) is 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is CRODTPDUHBEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S2/c1-14(2)19-22-23-20(31-19)21-17(26)8-9-18(27)24-10-12-25(13-11-24)32(28,29)16-6-4-15(30-3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,21,23,26).
What are the key properties of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 481.60 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 3593770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).