N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride

C23H23ClF2N4OS2 — CID 44909410

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
SMILESCC(C)Sc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIInChI=1S/C23H22F2N4OS2.ClH/c1-15(2)31-18-6-4-16(5-7-18)22(30)29(10-3-9-28-11-8-26-14-28)23-27-21-19(25)12-17(24)13-20(21)32-23;/h4-8,11-15H,3,9-10H2,1-2H3;1H
InChIKeyGMBZXIWLPMPAKW-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.43
Rot. Bonds8

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride (PubChem CID 44909410) has the molecular formula C23H23ClF2N4OS2 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
PubChem CID44909410
Molecular FormulaC23H23ClF2N4OS2
Molecular Weight509.05 g/mol
Exact Mass508.10
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
SMILESCC(C)Sc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIInChI=1S/C23H22F2N4OS2.ClH/c1-15(2)31-18-6-4-16(5-7-18)22(30)29(10-3-9-28-11-8-26-14-28)23-27-21-19(25)12-17(24)13-20(21)32-23;/h4-8,11-15H,3,9-10H2,1-2H3;1H
InChIKeyGMBZXIWLPMPAKW-UHFFFAOYSA-N
XLogP6.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44909382
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)cyclohexanecarboxamide;hydrochloride
CID 44909366
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 16824243
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
CID 44910067
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909045
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44908610

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride (CID 44909410) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride is CC(C)Sc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(F)cc(F)cc3s2)cc1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
The InChIKey is GMBZXIWLPMPAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4OS2.ClH/c1-15(2)31-18-6-4-16(5-7-18)22(30)29(10-3-9-28-11-8-26-14-28)23-27-21-19(25)12-17(24)13-20(21)32-23;/h4-8,11-15H,3,9-10H2,1-2H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44909410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).