3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide

C15H16N5O2S2+ — CID 163611377

IUPAC3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1Nc1[nH+]c(-c2sc(N)nc2C)cs1
InChIInChI=1S/C15H15N5O2S2/c1-7-12(24-14(17)18-7)10-6-23-15(20-10)19-9-5-8(13(16)21)3-4-11(9)22-2/h3-6H,1-2H3,(H2,16,21)(H2,17,18)(H,19,20)/p+1
InChIKeyHGFGWSVRFRRWDM-UHFFFAOYSA-O
MW362.46 g/mol
LogP2.43
Rot. Bonds5

About 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide

3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide (PubChem CID 163611377) has the molecular formula C15H16N5O2S2+ and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide
PubChem CID163611377
Molecular FormulaC15H16N5O2S2+
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC Name3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1Nc1[nH+]c(-c2sc(N)nc2C)cs1
InChIInChI=1S/C15H15N5O2S2/c1-7-12(24-14(17)18-7)10-6-23-15(20-10)19-9-5-8(13(16)21)3-4-11(9)22-2/h3-6H,1-2H3,(H2,16,21)(H2,17,18)(H,19,20)/p+1
InChIKeyHGFGWSVRFRRWDM-UHFFFAOYSA-O
XLogP2.43
TPSA117.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzamide
CID 152878110
3-[[4-(2-amino-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzamide;hydrobromide
CID 87942240
4-methoxy-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzamide
CID 43789045
5-[2-amino-5-(5-chloro-2-methoxyphenyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 87577268
4-methoxy-3-(propan-2-ylamino)benzamide
CID 43735396
3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide
CID 87942079
3-[[4-(4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 123335380
3-[(3-aminothiophen-2-yl)methylamino]-4-methoxybenzamide
CID 66386759
4-methoxy-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43713844
N-(5-carbamoyl-2-methoxyphenyl)-3,4,5-trimethoxybenzamide
CID 55783058
3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-methoxybenzoic acid
CID 63744459
2-amino-N-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793227

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide?
The IUPAC name of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide (CID 163611377) is 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide.
What is the SMILES notation for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide?
The canonical SMILES for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1Nc1[nH+]c(-c2sc(N)nc2C)cs1.
What is the InChIKey of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide?
The InChIKey is HGFGWSVRFRRWDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N5O2S2/c1-7-12(24-14(17)18-7)10-6-23-15(20-10)19-9-5-8(13(16)21)3-4-11(9)22-2/h3-6H,1-2H3,(H2,16,21)(H2,17,18)(H,19,20)/p+1.
What are the key properties of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide?
3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide has a molecular weight of 362.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-3-ium-2-yl]amino]-4-methoxybenzamide is sourced from PubChem (CID 163611377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).