6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine

C21H26N4OS — CID 39826455

IUPAC6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NCc3ccc(N4CCN(C)CC4)cc3)sc2c1
InChIInChI=1S/C21H26N4OS/c1-3-26-18-8-9-19-20(14-18)27-21(23-19)22-15-16-4-6-17(7-5-16)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,23)
InChIKeySPPAKOHOIYOMJO-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.06
Rot. Bonds6

About 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine

6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 39826455) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID39826455
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NCc3ccc(N4CCN(C)CC4)cc3)sc2c1
InChIInChI=1S/C21H26N4OS/c1-3-26-18-8-9-19-20(14-18)27-21(23-19)22-15-16-4-6-17(7-5-16)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,23)
InChIKeySPPAKOHOIYOMJO-UHFFFAOYSA-N
XLogP4.06
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
6-ethoxy-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 79518749
6-ethoxy-N-(1,3-thiazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 115924915
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
6-ethoxy-N-(1,2-oxazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 106419902
6-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 79518059
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
6-ethoxy-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 146133997
6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906844
1-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 79518142
N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine (CID 39826455) is 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine is CCOc1ccc2nc(NCc3ccc(N4CCN(C)CC4)cc3)sc2c1.
What is the InChIKey of 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is SPPAKOHOIYOMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-3-26-18-8-9-19-20(14-18)27-21(23-19)22-15-16-4-6-17(7-5-16)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,23).
What are the key properties of 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine?
6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 382.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 39826455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).