[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C13H20N4O2S — CID 102790032

IUPAC[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2sc(NC3CC3)nc2N)C1CO
InChIInChI=1S/C13H20N4O2S/c1-7-4-5-17(9(7)6-18)12(19)10-11(14)16-13(20-10)15-8-2-3-8/h7-9,18H,2-6,14H2,1H3,(H,15,16)
InChIKeyDWKPUCGABMBKTA-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.14
Rot. Bonds4

About [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102790032) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102790032
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2sc(NC3CC3)nc2N)C1CO
InChIInChI=1S/C13H20N4O2S/c1-7-4-5-17(9(7)6-18)12(19)10-11(14)16-13(20-10)15-8-2-3-8/h7-9,18H,2-6,14H2,1H3,(H,15,16)
InChIKeyDWKPUCGABMBKTA-UHFFFAOYSA-N
XLogP1.14
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102790032) is [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2sc(NC3CC3)nc2N)C1CO.
What is the InChIKey of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is DWKPUCGABMBKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-7-4-5-17(9(7)6-18)12(19)10-11(14)16-13(20-10)15-8-2-3-8/h7-9,18H,2-6,14H2,1H3,(H,15,16).
What are the key properties of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 296.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102790032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).