N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline

C22H25N5S — CID 142118477

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline
SMILESCC(C(c1ccc(NCc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
InChIInChI=1S/C22H25N5S/c1-16(26(2)3)22(27-13-12-23-15-27)17-8-10-18(11-9-17)24-14-21-25-19-6-4-5-7-20(19)28-21/h4-13,15-16,22,24H,14H2,1-3H3
InChIKeyDXGZCDYSJAXHGT-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.64
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline

N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline (PubChem CID 142118477) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline
PubChem CID142118477
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline
SMILESCC(C(c1ccc(NCc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
InChIInChI=1S/C22H25N5S/c1-16(26(2)3)22(27-13-12-23-15-27)17-8-10-18(11-9-17)24-14-21-25-19-6-4-5-7-20(19)28-21/h4-13,15-16,22,24H,14H2,1-3H3
InChIKeyDXGZCDYSJAXHGT-UHFFFAOYSA-N
XLogP4.64
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine
CID 102074049
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
N-[4-[2-(dimethylamino)-1-(3-methylimidazol-4-yl)propyl]phenyl]-1,3-benzothiazol-2-amine
CID 139826141
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43203650
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
N-(1,3-benzothiazol-2-ylmethyl)-1,2-benzothiazol-5-amine
CID 164619471
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline (CID 142118477) is N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline is CC(C(c1ccc(NCc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline?
The InChIKey is DXGZCDYSJAXHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-16(26(2)3)22(27-13-12-23-15-27)17-8-10-18(11-9-17)24-14-21-25-19-6-4-5-7-20(19)28-21/h4-13,15-16,22,24H,14H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline?
N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline has a molecular weight of 391.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-[2-(dimethylamino)-1-imidazol-1-ylpropyl]aniline is sourced from PubChem (CID 142118477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).