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

C18H24BrN5O3S3 — CID 87942079

IUPAC3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIInChI=1S/C18H23N5O3S3.BrH/c1-5-23(6-2)29(24,25)12-7-8-15(26-4)13(9-12)21-18-22-14(10-27-18)16-11(3)20-17(19)28-16;/h7-10H,5-6H2,1-4H3,(H2,19,20)(H,21,22);1H
InChIKeyKMAOBKLZODBXCI-UHFFFAOYSA-N
MW534.53 g/mol
LogP4.52
Rot. Bonds8

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

3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide (PubChem CID 87942079) has the molecular formula C18H24BrN5O3S3 and a molecular weight of 534.53 g/mol. Its IUPAC name is 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide
PubChem CID87942079
Molecular FormulaC18H24BrN5O3S3
Molecular Weight534.53 g/mol
Exact Mass533.02
IUPAC Name3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIInChI=1S/C18H23N5O3S3.BrH/c1-5-23(6-2)29(24,25)12-7-8-15(26-4)13(9-12)21-18-22-14(10-27-18)16-11(3)20-17(19)28-16;/h7-10H,5-6H2,1-4H3,(H2,19,20)(H,21,22);1H
InChIKeyKMAOBKLZODBXCI-UHFFFAOYSA-N
XLogP4.52
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 160959623
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride
CID 87942068
N,N-diethyl-4-methoxy-3-(methylamino)benzenesulfonamide
CID 35582178
N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 11958454
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine
CID 123898241
4-(diethylsulfamoyl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3385540
4-methyl-5-[2-(3-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-amine
CID 2867135
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
CID 46904983
2-[4-(diethylsulfamoyl)phenoxy]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 100800918
N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
CID 11958609
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
N-[5-[2-(5-amino-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-(5-cyano-2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzonitrile);3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propylbenzenesulfonamide;N-[5-[2-(2-methoxy-5-nitroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 161014936

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide?
The IUPAC name of 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) is 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide.
What is the SMILES notation for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide?
The canonical SMILES for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide is Br.CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1.
What is the InChIKey of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide?
The InChIKey is KMAOBKLZODBXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S3.BrH/c1-5-23(6-2)29(24,25)12-7-8-15(26-4)13(9-12)21-18-22-14(10-27-18)16-11(3)20-17(19)28-16;/h7-10H,5-6H2,1-4H3,(H2,19,20)(H,21,22);1H.
What are the key properties of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide?
3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide has a molecular weight of 534.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-2-yl]amino]-N,N-diethyl-4-methoxybenzenesulfonamide;hydrobromide is sourced from PubChem (CID 87942079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).