[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone

C12H20N4O2S — CID 114799849

IUPAC[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCCCNc1nnc(C(=O)N2CCC(CCO)C2)s1
InChIInChI=1S/C12H20N4O2S/c1-2-5-13-12-15-14-10(19-12)11(18)16-6-3-9(8-16)4-7-17/h9,17H,2-8H2,1H3,(H,13,15)
InChIKeyPDKYDPSIKZIKQH-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.20
Rot. Bonds6

About [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone

[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 114799849) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone
PubChem CID114799849
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCCCNc1nnc(C(=O)N2CCC(CCO)C2)s1
InChIInChI=1S/C12H20N4O2S/c1-2-5-13-12-15-14-10(19-12)11(18)16-6-3-9(8-16)4-7-17/h9,17H,2-8H2,1H3,(H,13,15)
InChIKeyPDKYDPSIKZIKQH-UHFFFAOYSA-N
XLogP1.20
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone (CID 114799849) is [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone is CCCNc1nnc(C(=O)N2CCC(CCO)C2)s1.
What is the InChIKey of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is PDKYDPSIKZIKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-2-5-13-12-15-14-10(19-12)11(18)16-6-3-9(8-16)4-7-17/h9,17H,2-8H2,1H3,(H,13,15).
What are the key properties of [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 284.38 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)pyrrolidin-1-yl]-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 114799849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).