2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride

C18H29Cl2N3OS — CID 23139598

IUPAC2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC1CCC(Nc2ccccc2)CC1)C(=O)N1CCSC1
InChIInChI=1S/C18H27N3OS.2ClH/c19-17(18(22)21-10-11-23-13-21)12-14-6-8-16(9-7-14)20-15-4-2-1-3-5-15;;/h1-5,14,16-17,20H,6-13,19H2;2*1H
InChIKeyKDOWDLXQUIWAFC-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.75
Rot. Bonds5

About 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride

2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride (PubChem CID 23139598) has the molecular formula C18H29Cl2N3OS and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
PubChem CID23139598
Molecular FormulaC18H29Cl2N3OS
Molecular Weight406.42 g/mol
Exact Mass405.14
IUPAC Name2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NC(CC1CCC(Nc2ccccc2)CC1)C(=O)N1CCSC1
InChIInChI=1S/C18H27N3OS.2ClH/c19-17(18(22)21-10-11-23-13-21)12-14-6-8-16(9-7-14)20-15-4-2-1-3-5-15;;/h1-5,14,16-17,20H,6-13,19H2;2*1H
InChIKeyKDOWDLXQUIWAFC-UHFFFAOYSA-N
XLogP3.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride (CID 23139598) is 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride is Cl.Cl.NC(CC1CCC(Nc2ccccc2)CC1)C(=O)N1CCSC1.
What is the InChIKey of 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?
The InChIKey is KDOWDLXQUIWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.2ClH/c19-17(18(22)21-10-11-23-13-21)12-14-6-8-16(9-7-14)20-15-4-2-1-3-5-15;;/h1-5,14,16-17,20H,6-13,19H2;2*1H.
What are the key properties of 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?
2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride has a molecular weight of 406.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 23139598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).