[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone

C13H22N4OS — CID 116672505

IUPAC[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone
SMILESCNc1nc(N)c(C(=O)N2CCC(C(C)(C)C)C2)s1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)8-5-6-17(7-8)11(18)9-10(14)16-12(15-4)19-9/h8H,5-7,14H2,1-4H3,(H,15,16)
InChIKeyUCWKZIBVTKZJQS-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.28
Rot. Bonds2

About [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone

[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone (PubChem CID 116672505) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone
PubChem CID116672505
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone
SMILESCNc1nc(N)c(C(=O)N2CCC(C(C)(C)C)C2)s1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)8-5-6-17(7-8)11(18)9-10(14)16-12(15-4)19-9/h8H,5-7,14H2,1-4H3,(H,15,16)
InChIKeyUCWKZIBVTKZJQS-UHFFFAOYSA-N
XLogP2.28
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-amino-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidine-3-carboxamide
CID 116667373
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 116663334
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 116667406
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone
CID 116669119
6-[4-amino-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 116671806
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-piperazin-1-ylmethanone
CID 116662866
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone
CID 116671404
[4-amino-2-(dimethylamino)-1,3-thiazol-5-yl]-(4-tert-butylpiperidin-1-yl)methanone
CID 116665166
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 116667391
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-propoxypiperidin-1-yl)methanone
CID 116664218
[3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone
CID 116665159
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-propylpyrrolidin-1-yl)methanone
CID 116672456

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone (CID 116672505) is [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone is CNc1nc(N)c(C(=O)N2CCC(C(C)(C)C)C2)s1.
What is the InChIKey of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone?
The InChIKey is UCWKZIBVTKZJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-13(2,3)8-5-6-17(7-8)11(18)9-10(14)16-12(15-4)19-9/h8H,5-7,14H2,1-4H3,(H,15,16).
What are the key properties of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone?
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone has a molecular weight of 282.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 116672505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).