2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

C16H21N5O5S3 — CID 27880938

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(N)s3)CC2)cc1OC
InChIInChI=1S/C16H21N5O5S3/c1-25-12-4-3-11(9-13(12)26-2)29(23,24)21-7-5-20(6-8-21)14(22)10-27-16-19-18-15(17)28-16/h3-4,9H,5-8,10H2,1-2H3,(H2,17,18)
InChIKeyPQQRLVOUEONVPN-UHFFFAOYSA-N
MW459.58 g/mol
LogP0.76
Rot. Bonds7

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 27880938) has the molecular formula C16H21N5O5S3 and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID27880938
Molecular FormulaC16H21N5O5S3
Molecular Weight459.58 g/mol
Exact Mass459.07
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(N)s3)CC2)cc1OC
InChIInChI=1S/C16H21N5O5S3/c1-25-12-4-3-11(9-13(12)26-2)29(23,24)21-7-5-20(6-8-21)14(22)10-27-16-19-18-15(17)28-16/h3-4,9H,5-8,10H2,1-2H3,(H2,17,18)
InChIKeyPQQRLVOUEONVPN-UHFFFAOYSA-N
XLogP0.76
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2346465
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42976752
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 34407543
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4033873
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 17425369
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2471499

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (CID 27880938) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(N)s3)CC2)cc1OC.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is PQQRLVOUEONVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S3/c1-25-12-4-3-11(9-13(12)26-2)29(23,24)21-7-5-20(6-8-21)14(22)10-27-16-19-18-15(17)28-16/h3-4,9H,5-8,10H2,1-2H3,(H2,17,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 459.58 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 27880938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).