3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride

C19H25Cl2N3OS2 — CID 119636735

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
SMILESCc1nc(CSc2ccc(C(=O)N3CCC4CCC(C3)N4)cc2)cs1.Cl.Cl
InChIInChI=1S/C19H23N3OS2.2ClH/c1-13-20-17(11-24-13)12-25-18-6-2-14(3-7-18)19(23)22-9-8-15-4-5-16(10-22)21-15;;/h2-3,6-7,11,15-16,21H,4-5,8-10,12H2,1H3;2*1H
InChIKeyIKDWTQMSGQHVSG-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.55
Rot. Bonds4

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride (PubChem CID 119636735) has the molecular formula C19H25Cl2N3OS2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
PubChem CID119636735
Molecular FormulaC19H25Cl2N3OS2
Molecular Weight446.47 g/mol
Exact Mass445.08
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
SMILESCc1nc(CSc2ccc(C(=O)N3CCC4CCC(C3)N4)cc2)cs1.Cl.Cl
InChIInChI=1S/C19H23N3OS2.2ClH/c1-13-20-17(11-24-13)12-25-18-6-2-14(3-7-18)19(23)22-9-8-15-4-5-16(10-22)21-15;;/h2-3,6-7,11,15-16,21H,4-5,8-10,12H2,1H3;2*1H
InChIKeyIKDWTQMSGQHVSG-UHFFFAOYSA-N
XLogP4.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119645878
N-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55520181
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500
[3-(methylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119396467
[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119467582
N-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxamide
CID 55952538
[4-(2-fluorophenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 24624238
[2-(4-methylphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 55552263
[4-(3-hydroxyphenyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 112808785
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392239
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46545343

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride (CID 119636735) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride is Cc1nc(CSc2ccc(C(=O)N3CCC4CCC(C3)N4)cc2)cs1.Cl.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
The InChIKey is IKDWTQMSGQHVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2.2ClH/c1-13-20-17(11-24-13)12-25-18-6-2-14(3-7-18)19(23)22-9-8-15-4-5-16(10-22)21-15;;/h2-3,6-7,11,15-16,21H,4-5,8-10,12H2,1H3;2*1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride has a molecular weight of 446.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119636735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).