6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride

C23H26Cl2N4S2 — CID 169005267

IUPAC6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)N=C(SCC2=CSC3=NC(Cc4ccccc4)CN23)Nc2ccccc21.Cl.Cl
InChIInChI=1S/C23H24N4S2.2ClH/c1-23(2)19-10-6-7-11-20(19)25-21(26-23)28-14-18-15-29-22-24-17(13-27(18)22)12-16-8-4-3-5-9-16;;/h3-11,15,17H,12-14H2,1-2H3,(H,25,26);2*1H
InChIKeyWVAFSRAUYFAKTK-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.15
Rot. Bonds4

About 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride

6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride (PubChem CID 169005267) has the molecular formula C23H26Cl2N4S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride.

Molecular Properties

Compound Name6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
PubChem CID169005267
Molecular FormulaC23H26Cl2N4S2
Molecular Weight493.53 g/mol
Exact Mass492.10
IUPAC Name6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)N=C(SCC2=CSC3=NC(Cc4ccccc4)CN23)Nc2ccccc21.Cl.Cl
InChIInChI=1S/C23H24N4S2.2ClH/c1-23(2)19-10-6-7-11-20(19)25-21(26-23)28-14-18-15-29-22-24-17(13-27(18)22)12-16-8-4-3-5-9-16;;/h3-11,15,17H,12-14H2,1-2H3,(H,25,26);2*1H
InChIKeyWVAFSRAUYFAKTK-UHFFFAOYSA-N
XLogP6.15
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6-benzyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 162532376
6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 155166793
3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
CID 169005196
8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
CID 169005143
(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40642535
2-[(4S)-4-benzyl-1-phenyl-4,5-dihydroimidazol-2-yl]aniline
CID 156775599
(4S)-4-benzyl-2-[3-[(4S)-4-benzyl-1-(4-methylphenyl)-4,5-dihydroimidazol-2-yl]phenyl]-1-(4-methylphenyl)-4,5-dihydroimidazole
CID 102382995
3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
CID 169005068
[(4S)-4-benzyl-1-methyl-4,5-dihydroimidazol-2-yl]methanediol
CID 91584546
(4-benzyl-2-phenyl-4,5-dihydroimidazol-1-yl)-phenylmethanone
CID 11198598
(8R)-1,8-dibenzyl-4-propyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrochloride
CID 69361091
2-[2-(3-benzylpyrrolidin-1-yl)ethylsulfanyl]-1,4-dihydroquinazoline;dihydrochloride
CID 169005300

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride?
The IUPAC name of 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride (CID 169005267) is 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride.
What is the SMILES notation for 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride?
The canonical SMILES for 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride is CC1(C)N=C(SCC2=CSC3=NC(Cc4ccccc4)CN23)Nc2ccccc21.Cl.Cl.
What is the InChIKey of 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride?
The InChIKey is WVAFSRAUYFAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4S2.2ClH/c1-23(2)19-10-6-7-11-20(19)25-21(26-23)28-14-18-15-29-22-24-17(13-27(18)22)12-16-8-4-3-5-9-16;;/h3-11,15,17H,12-14H2,1-2H3,(H,25,26);2*1H.
What are the key properties of 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride?
6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride has a molecular weight of 493.53 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride is sourced from PubChem (CID 169005267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).