N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine

C21H28N2O2S — CID 126779035

IUPACN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine
SMILESCC(NCc1cccc(N2CCCS2(=O)=O)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C21H28N2O2S/c1-17(21(2,3)19-10-5-4-6-11-19)22-16-18-9-7-12-20(15-18)23-13-8-14-26(23,24)25/h4-7,9-12,15,17,22H,8,13-14,16H2,1-3H3
InChIKeyBUTVQXIDLXIPNU-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.68
Rot. Bonds6

About N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine

N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine (PubChem CID 126779035) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine
PubChem CID126779035
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine
SMILESCC(NCc1cccc(N2CCCS2(=O)=O)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C21H28N2O2S/c1-17(21(2,3)19-10-5-4-6-11-19)22-16-18-9-7-12-20(15-18)23-13-8-14-26(23,24)25/h4-7,9-12,15,17,22H,8,13-14,16H2,1-3H3
InChIKeyBUTVQXIDLXIPNU-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid
CID 122032900
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
N-[(4-cyclopropylphenyl)methyl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine
CID 126827114
4-chloro-5-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]-2-phenylpyridazin-3-one
CID 133471935
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
CID 139019354
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010098
3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]-1-ethylpyrazin-2-one
CID 133471844
(1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine
CID 100621536
(1R)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine
CID 100621553
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
5-(2-chlorophenyl)-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 133471957

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine?
The IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine (CID 126779035) is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine.
What is the SMILES notation for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine?
The canonical SMILES for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine is CC(NCc1cccc(N2CCCS2(=O)=O)c1)C(C)(C)c1ccccc1.
What is the InChIKey of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine?
The InChIKey is BUTVQXIDLXIPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17(21(2,3)19-10-5-4-6-11-19)22-16-18-9-7-12-20(15-18)23-13-8-14-26(23,24)25/h4-7,9-12,15,17,22H,8,13-14,16H2,1-3H3.
What are the key properties of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine?
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine has a molecular weight of 372.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine is sourced from PubChem (CID 126779035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).