N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine

C26H34N4O2S — CID 22512462

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine
SMILESCCN1CCN(Cc2ccc(NC3=NS(=O)(=O)C(c4ccc(C(C)C)cc4)=C3C)cc2)CC1
InChIInChI=1S/C26H34N4O2S/c1-5-29-14-16-30(17-15-29)18-21-6-12-24(13-7-21)27-26-20(4)25(33(31,32)28-26)23-10-8-22(9-11-23)19(2)3/h6-13,19H,5,14-18H2,1-4H3,(H,27,28)
InChIKeyXOEOWAHKKPDJRS-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.53
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine (PubChem CID 22512462) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine
PubChem CID22512462
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine
SMILESCCN1CCN(Cc2ccc(NC3=NS(=O)(=O)C(c4ccc(C(C)C)cc4)=C3C)cc2)CC1
InChIInChI=1S/C26H34N4O2S/c1-5-29-14-16-30(17-15-29)18-21-6-12-24(13-7-21)27-26-20(4)25(33(31,32)28-26)23-10-8-22(9-11-23)19(2)3/h6-13,19H,5,14-18H2,1-4H3,(H,27,28)
InChIKeyXOEOWAHKKPDJRS-UHFFFAOYSA-N
XLogP4.53
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine (CID 22512462) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine is CCN1CCN(Cc2ccc(NC3=NS(=O)(=O)C(c4ccc(C(C)C)cc4)=C3C)cc2)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine?
The InChIKey is XOEOWAHKKPDJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-5-29-14-16-30(17-15-29)18-21-6-12-24(13-7-21)27-26-20(4)25(33(31,32)28-26)23-10-8-22(9-11-23)19(2)3/h6-13,19H,5,14-18H2,1-4H3,(H,27,28).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine?
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine has a molecular weight of 466.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine is sourced from PubChem (CID 22512462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).