[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

C18H23Cl2N3O2S — CID 119637633

IUPAC[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CSCN1C(=O)c1ccc(Cl)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H22ClN3O2S.ClH/c19-13-3-1-12(2-4-13)17(23)22-11-25-10-16(22)18(24)21-8-7-14-5-6-15(9-21)20-14;/h1-4,14-16,20H,5-11H2;1H
InChIKeyBKMBFDBNDRBVJK-UHFFFAOYSA-N
MW416.37 g/mol
LogP2.63
Rot. Bonds2

About [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119637633) has the molecular formula C18H23Cl2N3O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119637633
Molecular FormulaC18H23Cl2N3O2S
Molecular Weight416.37 g/mol
Exact Mass415.09
IUPAC Name[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CSCN1C(=O)c1ccc(Cl)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H22ClN3O2S.ClH/c19-13-3-1-12(2-4-13)17(23)22-11-25-10-16(22)18(24)21-8-7-14-5-6-15(9-21)20-14;/h1-4,14-16,20H,5-11H2;1H
InChIKeyBKMBFDBNDRBVJK-UHFFFAOYSA-N
XLogP2.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]methanone
CID 119485673
4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride
CID 119374213
[1-(4-chlorophenyl)pyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638145
[1-(4-chlorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636111
(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638925
[1-(2-chlorobenzoyl)piperidin-4-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone;hydrochloride
CID 171686632
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638856
N-(3-aminopropyl)-3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119407342
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
2-[[3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carbonyl]-methylamino]acetic acid
CID 119172118

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119637633) is [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(C1CSCN1C(=O)c1ccc(Cl)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is BKMBFDBNDRBVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.ClH/c19-13-3-1-12(2-4-13)17(23)22-11-25-10-16(22)18(24)21-8-7-14-5-6-15(9-21)20-14;/h1-4,14-16,20H,5-11H2;1H.
What are the key properties of [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 416.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119637633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).