N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine

C21H23N3O2S2 — CID 1118677

IUPACN-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESCc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1
InChIInChI=1S/C21H23N3O2S2/c1-15-11-16(2)13-18(12-15)22-21-23-20(14-27-21)17-5-7-19(8-6-17)28(25,26)24-9-3-4-10-24/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyHFFJNRWQQUQIIM-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.96
Rot. Bonds5

About N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine

N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine (PubChem CID 1118677) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
PubChem CID1118677
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
SMILESCc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1
InChIInChI=1S/C21H23N3O2S2/c1-15-11-16(2)13-18(12-15)22-21-23-20(14-27-21)17-5-7-19(8-6-17)28(25,26)24-9-3-4-10-24/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyHFFJNRWQQUQIIM-UHFFFAOYSA-N
XLogP4.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 17389324
N-(3,5-dichlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 163342619
N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2852816
N-propyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8962774
N-(3,4-dimethylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2837328
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932
N-prop-2-enyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8961871
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862805
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
4-methyl-2-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 9422820
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
1-(4-methylphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16829147

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine (CID 1118677) is N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine is Cc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
The InChIKey is HFFJNRWQQUQIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-15-11-16(2)13-18(12-15)22-21-23-20(14-27-21)17-5-7-19(8-6-17)28(25,26)24-9-3-4-10-24/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,22,23).
What are the key properties of N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine?
N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine has a molecular weight of 413.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 1118677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).