(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H22N4OS — CID 65209884

IUPAC(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2snnc2C(C)(C)C)C1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)11-10(19-16-15-11)12(18)17-6-5-9(8-17)7-14-4/h9,14H,5-8H2,1-4H3
InChIKeyYCCHOKDUTHWOTI-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.52
Rot. Bonds3

About (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 65209884) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID65209884
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2snnc2C(C)(C)C)C1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)11-10(19-16-15-11)12(18)17-6-5-9(8-17)7-14-4/h9,14H,5-8H2,1-4H3
InChIKeyYCCHOKDUTHWOTI-UHFFFAOYSA-N
XLogP1.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone
CID 80662682
(4-ethylthiadiazol-5-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543322
1-[4-(4-tert-butylthiadiazole-5-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 86807038
(3-ethylthiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263358
[3-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 62347907
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
(2-cyclopentyl-4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613261
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 62067468
[4-(azetidin-3-yl)piperazin-1-yl]-(4-tert-butylthiadiazol-5-yl)methanone
CID 66202912
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63263187
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 124613378
(3-methoxythiophen-2-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124596275

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 65209884) is (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2snnc2C(C)(C)C)C1.
What is the InChIKey of (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YCCHOKDUTHWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-13(2,3)11-10(19-16-15-11)12(18)17-6-5-9(8-17)7-14-4/h9,14H,5-8H2,1-4H3.
What are the key properties of (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 282.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 65209884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).