N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride

C21H20Cl2N4S2-2 — CID 25000777

IUPACN-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride
SMILESCc1ccc(-c2csc(NCc3cnc(NCc4ccccc4)s3)n2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H20N4S2.2ClH/c1-15-7-9-17(10-8-15)19-14-26-21(25-19)24-13-18-12-23-20(27-18)22-11-16-5-3-2-4-6-16;;/h2-10,12,14H,11,13H2,1H3,(H,22,23)(H,24,25);2*1H/p-2
InChIKeySAEGARCRSOTTRI-UHFFFAOYSA-L
MW463.46 g/mol
LogP-0.19
Rot. Bonds7

About N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride

N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride (PubChem CID 25000777) has the molecular formula C21H20Cl2N4S2-2 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride.

Molecular Properties

Compound NameN-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride
PubChem CID25000777
Molecular FormulaC21H20Cl2N4S2-2
Molecular Weight463.46 g/mol
Exact Mass462.05
IUPAC NameN-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride
SMILESCc1ccc(-c2csc(NCc3cnc(NCc4ccccc4)s3)n2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H20N4S2.2ClH/c1-15-7-9-17(10-8-15)19-14-26-21(25-19)24-13-18-12-23-20(27-18)22-11-16-5-3-2-4-6-16;;/h2-10,12,14H,11,13H2,1H3,(H,22,23)(H,24,25);2*1H/p-2
InChIKeySAEGARCRSOTTRI-UHFFFAOYSA-L
XLogP-0.19
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine;dihydrochloride
CID 87535509
N-benzyl-5-[[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]-1,3-thiazol-2-amine;dihydrochloride
CID 87535658
5-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-methyl-1,3-thiazol-2-amine
CID 25001418
N-benzyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-amine
CID 72720135
N-[4-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]butanamide
CID 9356285
N-[4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 166189059
N-benzyl-4-(5-fluoro-3-pyridinyl)-1,3-thiazol-2-amine
CID 130556959
N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenyl-1,3-thiazol-2-amine
CID 133371109
N-[(4-methylphenyl)methyl]-5-phenyl-1,3,4-thiadiazol-2-amine
CID 25473399
N-(4-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2255838
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 43951129
5-propyl-N-(pyridin-4-ylmethyl)-1,3-thiazol-2-amine
CID 104599847

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride?
The IUPAC name of N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride (CID 25000777) is N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride.
What is the SMILES notation for N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride?
The canonical SMILES for N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride is Cc1ccc(-c2csc(NCc3cnc(NCc4ccccc4)s3)n2)cc1.[Cl-].[Cl-].
What is the InChIKey of N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride?
The InChIKey is SAEGARCRSOTTRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H20N4S2.2ClH/c1-15-7-9-17(10-8-15)19-14-26-21(25-19)24-13-18-12-23-20(27-18)22-11-16-5-3-2-4-6-16;;/h2-10,12,14H,11,13H2,1H3,(H,22,23)(H,24,25);2*1H/p-2.
What are the key properties of N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride?
N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride has a molecular weight of 463.46 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride is sourced from PubChem (CID 25000777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).