N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride

C18H18Cl2N4S3 — CID 87535658

IUPACN-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.c1ccc(CNc2ncc(CNc3nc(-c4cccs4)cs3)s2)cc1
InChIInChI=1S/C18H16N4S3.2ClH/c1-2-5-13(6-3-1)9-19-17-20-10-14(25-17)11-21-18-22-15(12-24-18)16-7-4-8-23-16;;/h1-8,10,12H,9,11H2,(H,19,20)(H,21,22);2*1H
InChIKeyXKYCDZQKZLYMDN-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.40
Rot. Bonds7

About N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride

N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 87535658) has the molecular formula C18H18Cl2N4S3 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride
PubChem CID87535658
Molecular FormulaC18H18Cl2N4S3
Molecular Weight457.48 g/mol
Exact Mass456.01
IUPAC NameN-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.c1ccc(CNc2ncc(CNc3nc(-c4cccs4)cs3)s2)cc1
InChIInChI=1S/C18H16N4S3.2ClH/c1-2-5-13(6-3-1)9-19-17-20-10-14(25-17)11-21-18-22-15(12-24-18)16-7-4-8-23-16;;/h1-8,10,12H,9,11H2,(H,19,20)(H,21,22);2*1H
InChIKeyXKYCDZQKZLYMDN-UHFFFAOYSA-N
XLogP6.40
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride?
The IUPAC name of N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride (CID 87535658) is N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride.
What is the SMILES notation for N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride?
The canonical SMILES for N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride is Cl.Cl.c1ccc(CNc2ncc(CNc3nc(-c4cccs4)cs3)s2)cc1.
What is the InChIKey of N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride?
The InChIKey is XKYCDZQKZLYMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S3.2ClH/c1-2-5-13(6-3-1)9-19-17-20-10-14(25-17)11-21-18-22-15(12-24-18)16-7-4-8-23-16;;/h1-8,10,12H,9,11H2,(H,19,20)(H,21,22);2*1H.
What are the key properties of N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride?
N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 457.48 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 87535658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).