N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline

C21H20ClN3O3S — CID 75450502

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline
SMILESClc1cccc(NCc2csc(-c3ccc4c(c3)OCO4)n2)c1N1CCOCC1
InChIInChI=1S/C21H20ClN3O3S/c22-16-2-1-3-17(20(16)25-6-8-26-9-7-25)23-11-15-12-29-21(24-15)14-4-5-18-19(10-14)28-13-27-18/h1-5,10,12,23H,6-9,11,13H2
InChIKeyPNHPVHCGSFYBEX-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.64
Rot. Bonds5

About N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline

N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline (PubChem CID 75450502) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline
PubChem CID75450502
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline
SMILESClc1cccc(NCc2csc(-c3ccc4c(c3)OCO4)n2)c1N1CCOCC1
InChIInChI=1S/C21H20ClN3O3S/c22-16-2-1-3-17(20(16)25-6-8-26-9-7-25)23-11-15-12-29-21(24-15)14-4-5-18-19(10-14)28-13-27-18/h1-5,10,12,23H,6-9,11,13H2
InChIKeyPNHPVHCGSFYBEX-UHFFFAOYSA-N
XLogP4.64
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline with MolForge

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Related Compounds

3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline
CID 126767216
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
N-benzyl-3-chloro-2-morpholin-4-ylaniline
CID 91674334
3-chloro-N-[(4-chlorophenyl)methyl]-2-morpholin-4-ylaniline
CID 91674333
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 119114170
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912
1-(1,3-benzodioxol-5-yl)-N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropan-1-amine
CID 167870971
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 119114186
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline (CID 75450502) is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline is Clc1cccc(NCc2csc(-c3ccc4c(c3)OCO4)n2)c1N1CCOCC1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline?
The InChIKey is PNHPVHCGSFYBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-16-2-1-3-17(20(16)25-6-8-26-9-7-25)23-11-15-12-29-21(24-15)14-4-5-18-19(10-14)28-13-27-18/h1-5,10,12,23H,6-9,11,13H2.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline?
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline has a molecular weight of 429.93 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-chloro-2-morpholin-4-ylaniline is sourced from PubChem (CID 75450502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).