4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide

C12H22N4O3S2 — CID 116664659

IUPAC4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)CNc1nc(N)c(C(=O)NCCCS(C)(=O)=O)s1
InChIInChI=1S/C12H22N4O3S2/c1-8(2)7-15-12-16-10(13)9(20-12)11(17)14-5-4-6-21(3,18)19/h8H,4-7,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyBDIMXXYUHPJXQD-UHFFFAOYSA-N
MW334.47 g/mol
LogP0.96
Rot. Bonds8

About 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide

4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 116664659) has the molecular formula C12H22N4O3S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID116664659
Molecular FormulaC12H22N4O3S2
Molecular Weight334.47 g/mol
Exact Mass334.11
IUPAC Name4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)CNc1nc(N)c(C(=O)NCCCS(C)(=O)=O)s1
InChIInChI=1S/C12H22N4O3S2/c1-8(2)7-15-12-16-10(13)9(20-12)11(17)14-5-4-6-21(3,18)19/h8H,4-7,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyBDIMXXYUHPJXQD-UHFFFAOYSA-N
XLogP0.96
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 50.96
H-Bond Donors ≤ 53
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-2-(2-methylpropylamino)-N-(3-sulfamoylpropyl)-1,3-thiazole-5-carboxamide
CID 116664857
4-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116665523
4-amino-2-(2-methylpropylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 116665976
4-amino-2-(ethylamino)-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 116667670
4-amino-N-[2-(dimethylamino)-2-methylpropyl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116664589
4-amino-N-(5-methylhexyl)-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116671828
4-amino-N-cyclopropyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116667655
4-amino-N-(cyclopentylmethyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116669781
4-amino-N-cyclopentyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116667691
4-amino-N-ethyl-N-(2-methylpropyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116669628
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 107855762
4-amino-2-(2-methylpropylamino)-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 116665119

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide (CID 116664659) is 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide is CC(C)CNc1nc(N)c(C(=O)NCCCS(C)(=O)=O)s1.
What is the InChIKey of 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is BDIMXXYUHPJXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S2/c1-8(2)7-15-12-16-10(13)9(20-12)11(17)14-5-4-6-21(3,18)19/h8H,4-7,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 334.47 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116664659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).