3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride

C15H17Cl2N5S2 — CID 90661526

About 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride

3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride (PubChem CID 90661526) has the molecular formula C15H17Cl2N5S2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride
• PubChem CID: 90661526
• Molecular Formula: C15H17Cl2N5S2
• Molecular Weight: 402.38 g/mol
• Exact Mass: 401.03
• IUPAC Name: 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride
• SMILES: Cc1nc(N)sc1-c1csc(Nc2cc(N(C)C)ccc2Cl)n1.Cl
• InChI: InChI=1S/C15H16ClN5S2.ClH/c1-8-13(23-14(17)18-8)12-7-22-15(20-12)19-11-6-9(21(2)3)4-5-10(11)16;/h4-7H,1-3H3,(H2,17,18)(H,19,20);1H
• InChIKey: GBQJTRXHZNMCSL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.38
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride?

The IUPAC name of 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride (CID 90661526) is 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride.

What is the SMILES notation for 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride?

The canonical SMILES for 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride is Cc1nc(N)sc1-c1csc(Nc2cc(N(C)C)ccc2Cl)n1.Cl.

What is the InChIKey of 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride?

The InChIKey is GBQJTRXHZNMCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5S2.ClH/c1-8-13(23-14(17)18-8)12-7-22-15(20-12)19-11-6-9(21(2)3)4-5-10(11)16;/h4-7H,1-3H3,(H2,17,18)(H,19,20);1H.

What are the key properties of 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride?

3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride has a molecular weight of 402.38 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-chloro-1-N,1-N-dimethylbenzene-1,3-diamine;hydrochloride is sourced from PubChem (CID 90661526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).