4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride

C13H25Cl2N3S — CID 119906320

IUPAC4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
SMILESCC(C)(C)c1csc(CN2CCCNCC2)n1.Cl.Cl
InChIInChI=1S/C13H23N3S.2ClH/c1-13(2,3)11-10-17-12(15-11)9-16-7-4-5-14-6-8-16;;/h10,14H,4-9H2,1-3H3;2*1H
InChIKeyKDORAXDWQLDSTM-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.08
Rot. Bonds2

About 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride

4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride (PubChem CID 119906320) has the molecular formula C13H25Cl2N3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
PubChem CID119906320
Molecular FormulaC13H25Cl2N3S
Molecular Weight326.34 g/mol
Exact Mass325.11
IUPAC Name4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
SMILESCC(C)(C)c1csc(CN2CCCNCC2)n1.Cl.Cl
InChIInChI=1S/C13H23N3S.2ClH/c1-13(2,3)11-10-17-12(15-11)9-16-7-4-5-14-6-8-16;;/h10,14H,4-9H2,1-3H3;2*1H
InChIKeyKDORAXDWQLDSTM-UHFFFAOYSA-N
XLogP3.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride?
The IUPAC name of 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride (CID 119906320) is 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride?
The canonical SMILES for 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride is CC(C)(C)c1csc(CN2CCCNCC2)n1.Cl.Cl.
What is the InChIKey of 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride?
The InChIKey is KDORAXDWQLDSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S.2ClH/c1-13(2,3)11-10-17-12(15-11)9-16-7-4-5-14-6-8-16;;/h10,14H,4-9H2,1-3H3;2*1H.
What are the key properties of 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride?
4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride has a molecular weight of 326.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 119906320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).