1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide

C17H22BrN5S2 — CID 5344936

IUPAC1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide
SMILESBr.CCN(CC)c1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
InChIInChI=1S/C17H21N5S2.BrH/c1-4-22(5-2)13-8-6-12(7-9-13)20-17-21-14(10-23-17)15-11(3)19-16(18)24-15;/h6-10H,4-5H2,1-3H3,(H2,18,19)(H,20,21);1H
InChIKeyQQEFCWKRRFWIEU-UHFFFAOYSA-N
MW440.44 g/mol
LogP5.32
Rot. Bonds6

About 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide

1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide (PubChem CID 5344936) has the molecular formula C17H22BrN5S2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide
PubChem CID5344936
Molecular FormulaC17H22BrN5S2
Molecular Weight440.44 g/mol
Exact Mass439.05
IUPAC Name1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide
SMILESBr.CCN(CC)c1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
InChIInChI=1S/C17H21N5S2.BrH/c1-4-22(5-2)13-8-6-12(7-9-13)20-17-21-14(10-23-17)15-11(3)19-16(18)24-15;/h6-10H,4-5H2,1-3H3,(H2,18,19)(H,20,21);1H
InChIKeyQQEFCWKRRFWIEU-UHFFFAOYSA-N
XLogP5.32
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide?
The IUPAC name of 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide (CID 5344936) is 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide.
What is the SMILES notation for 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide?
The canonical SMILES for 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide is Br.CCN(CC)c1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1.
What is the InChIKey of 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide?
The InChIKey is QQEFCWKRRFWIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S2.BrH/c1-4-22(5-2)13-8-6-12(7-9-13)20-17-21-14(10-23-17)15-11(3)19-16(18)24-15;/h6-10H,4-5H2,1-3H3,(H2,18,19)(H,20,21);1H.
What are the key properties of 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide?
1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide has a molecular weight of 440.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide is sourced from PubChem (CID 5344936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).