2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C17H22N4O3S2 — CID 110828958

IUPAC2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCCCc1nnc(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C17H22N4O3S2/c1-2-6-16-19-20-17(25-16)18-12-15(22)13-7-5-8-14(11-13)26(23,24)21-9-3-4-10-21/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,20)
InChIKeyFSDWQYLXQPNSOZ-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.57
Rot. Bonds8

About 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828958) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828958
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCCCc1nnc(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C17H22N4O3S2/c1-2-6-16-19-20-17(25-16)18-12-15(22)13-7-5-8-14(11-13)26(23,24)21-9-3-4-10-21/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,20)
InChIKeyFSDWQYLXQPNSOZ-UHFFFAOYSA-N
XLogP2.57
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 5024814
1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829236
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829647
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829132
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829061
4-piperidin-1-ylsulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109809
4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109823
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226987

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110828958) is 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is CCCc1nnc(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1.
What is the InChIKey of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is FSDWQYLXQPNSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-2-6-16-19-20-17(25-16)18-12-15(22)13-7-5-8-14(11-13)26(23,24)21-9-3-4-10-21/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,20).
What are the key properties of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).