4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide

C12H22N6OS — CID 116663035

IUPAC4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCNc1nc(N)c(C(=O)NCCCN2CCNCC2)s1
InChIInChI=1S/C12H22N6OS/c1-14-12-17-10(13)9(20-12)11(19)16-3-2-6-18-7-4-15-5-8-18/h15H,2-8,13H2,1H3,(H,14,17)(H,16,19)
InChIKeyHHGLLPONXVVNFV-UHFFFAOYSA-N
MW298.42 g/mol
LogP-0.21
Rot. Bonds6

About 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide

4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 116663035) has the molecular formula C12H22N6OS and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID116663035
Molecular FormulaC12H22N6OS
Molecular Weight298.42 g/mol
Exact Mass298.16
IUPAC Name4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCNc1nc(N)c(C(=O)NCCCN2CCNCC2)s1
InChIInChI=1S/C12H22N6OS/c1-14-12-17-10(13)9(20-12)11(19)16-3-2-6-18-7-4-15-5-8-18/h15H,2-8,13H2,1H3,(H,14,17)(H,16,19)
InChIKeyHHGLLPONXVVNFV-UHFFFAOYSA-N
XLogP-0.21
TPSA95.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-hydroxypropyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116665439
4-amino-N-(5-amino-5-oxopentyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 106242070
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-piperazin-1-ylmethanone
CID 116662866
4-amino-N-(2-cyclopropylethyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116667308
4-amino-N-[2-(ethylsulfamoyl)ethyl]-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 106343628
4-amino-2-(propylamino)-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 116665541
4-amino-2-(methylamino)-N-(3-phenoxypropyl)-1,3-thiazole-5-carboxamide
CID 116665362
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116666452
N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116670168
4-amino-2-(methylamino)-N-[(3S)-piperidin-3-yl]-1,3-thiazole-5-carboxamide
CID 45107290
4-amino-2-(methylamino)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-thiazole-5-carboxamide
CID 116671150
4-amino-2-piperazin-1-yl-N-(2-sulfamoylethyl)-1,3-thiazole-5-carboxamide
CID 116670151

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 116663035) is 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide is CNc1nc(N)c(C(=O)NCCCN2CCNCC2)s1.
What is the InChIKey of 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HHGLLPONXVVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6OS/c1-14-12-17-10(13)9(20-12)11(19)16-3-2-6-18-7-4-15-5-8-18/h15H,2-8,13H2,1H3,(H,14,17)(H,16,19).
What are the key properties of 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 298.42 g/mol, XLogP of -0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(methylamino)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116663035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).