4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide

C13H21N5OS — CID 116672879

IUPAC4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide
SMILESC=CC(C)NC(=O)c1sc(N2CCCC(N)C2)nc1N
InChIInChI=1S/C13H21N5OS/c1-3-8(2)16-12(19)10-11(15)17-13(20-10)18-6-4-5-9(14)7-18/h3,8-9H,1,4-7,14-15H2,2H3,(H,16,19)
InChIKeyVHVXQTHETHALMI-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.96
Rot. Bonds4

About 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide

4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 116672879) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide
PubChem CID116672879
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide
SMILESC=CC(C)NC(=O)c1sc(N2CCCC(N)C2)nc1N
InChIInChI=1S/C13H21N5OS/c1-3-8(2)16-12(19)10-11(15)17-13(20-10)18-6-4-5-9(14)7-18/h3,8-9H,1,4-7,14-15H2,2H3,(H,16,19)
InChIKeyVHVXQTHETHALMI-UHFFFAOYSA-N
XLogP0.96
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(3R)-3-aminopiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 95732618
4-amino-2-(3-aminopiperidin-1-yl)-N-(2-chloroprop-2-enyl)-1,3-thiazole-5-carboxamide
CID 116672644
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 116668392
4-amino-2-(3-aminopiperidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669721
4-amino-2-(3-aminopiperidin-1-yl)-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-5-carboxamide
CID 116669739
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116672068
4-amino-N-(1-cyclopropylpropan-2-yl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116666580
4-amino-2-(3-aminopyrrolidin-1-yl)-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057
4-amino-N-(1-amino-1-oxopropan-2-yl)-2-(4-aminopiperidin-1-yl)-1,3-thiazole-5-carboxamide
CID 116670116
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1-methylcyclopentyl)-1,3-thiazole-5-carboxamide
CID 116670886
4-amino-N-(1-cyclopropylethyl)-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116669998
4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
CID 116673068

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide (CID 116672879) is 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide is C=CC(C)NC(=O)c1sc(N2CCCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is VHVXQTHETHALMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-3-8(2)16-12(19)10-11(15)17-13(20-10)18-6-4-5-9(14)7-18/h3,8-9H,1,4-7,14-15H2,2H3,(H,16,19).
What are the key properties of 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopiperidin-1-yl)-N-but-3-en-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116672879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).