[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C13H22N6OS — CID 116667593

IUPAC[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sc(N3CCC(N)C3)nc2N)CC1
InChIInChI=1S/C13H22N6OS/c1-17-4-6-18(7-5-17)12(20)10-11(15)16-13(21-10)19-3-2-9(14)8-19/h9H,2-8,14-15H2,1H3
InChIKeyXHWLCCPNTXUCMD-UHFFFAOYSA-N
MW310.43 g/mol
LogP-0.35
Rot. Bonds2

About [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 116667593) has the molecular formula C13H22N6OS and a molecular weight of 310.43 g/mol. Its IUPAC name is [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID116667593
Molecular FormulaC13H22N6OS
Molecular Weight310.43 g/mol
Exact Mass310.16
IUPAC Name[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sc(N3CCC(N)C3)nc2N)CC1
InChIInChI=1S/C13H22N6OS/c1-17-4-6-18(7-5-17)12(20)10-11(15)16-13(21-10)19-3-2-9(14)8-19/h9H,2-8,14-15H2,1H3
InChIKeyXHWLCCPNTXUCMD-UHFFFAOYSA-N
XLogP-0.35
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 116667593) is [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2sc(N3CCC(N)C3)nc2N)CC1.
What is the InChIKey of [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XHWLCCPNTXUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6OS/c1-17-4-6-18(7-5-17)12(20)10-11(15)16-13(21-10)19-3-2-9(14)8-19/h9H,2-8,14-15H2,1H3.
What are the key properties of [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 310.43 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 116667593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).