N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine

C22H31N9S — CID 58621221

IUPACN,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
SMILESCc1ncc(CN(CCCN(Cc2cnc(C)[nH]2)Cc2cnc(C)[nH]2)Cc2cscn2)[nH]1
InChIInChI=1S/C22H31N9S/c1-16-23-7-19(27-16)10-30(11-20-8-24-17(2)28-20)5-4-6-31(13-22-14-32-15-26-22)12-21-9-25-18(3)29-21/h7-9,14-15H,4-6,10-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyHXDFMURKEPVUFU-UHFFFAOYSA-N
MW453.62 g/mol
LogP3.33
Rot. Bonds12

About N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine

N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine (PubChem CID 58621221) has the molecular formula C22H31N9S and a molecular weight of 453.62 g/mol. Its IUPAC name is N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
PubChem CID58621221
Molecular FormulaC22H31N9S
Molecular Weight453.62 g/mol
Exact Mass453.24
IUPAC NameN,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
SMILESCc1ncc(CN(CCCN(Cc2cnc(C)[nH]2)Cc2cnc(C)[nH]2)Cc2cscn2)[nH]1
InChIInChI=1S/C22H31N9S/c1-16-23-7-19(27-16)10-30(11-20-8-24-17(2)28-20)5-4-6-31(13-22-14-32-15-26-22)12-21-9-25-18(3)29-21/h7-9,14-15H,4-6,10-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyHXDFMURKEPVUFU-UHFFFAOYSA-N
XLogP3.33
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1S)-1-[2-(2-butyl-1H-imidazol-5-yl)imidazol-1-yl]ethyl]-1,3-thiazole
CID 95209830
4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 95549776
1-(4-ethyl-1,3-thiazol-2-yl)-N-(1H-imidazol-4-ylmethyl)methanamine
CID 132422951
1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine
CID 137883002
2'-butyl-1-[1-(1,3-thiazol-2-yl)ethyl]-1H,1'H-2,4'-biimidazole
CID 56752146
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5'-methyl-1H,3'H-2,4'-biimidazole
CID 56866851
1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H,1'H-2,4'-biimidazole
CID 56869532
1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5'-methyl-1H,3'H-2,4'-biimidazole
CID 56917449
N-[[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine
CID 21084486
2-[4-[2-[[4-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 57128999
N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-1,3-thiazol-2-yl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine
CID 58801902
5-(1H-imidazol-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole
CID 69971556

Frequently Asked Questions

What is the IUPAC name of N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The IUPAC name of N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine (CID 58621221) is N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine is Cc1ncc(CN(CCCN(Cc2cnc(C)[nH]2)Cc2cnc(C)[nH]2)Cc2cscn2)[nH]1.
What is the InChIKey of N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The InChIKey is HXDFMURKEPVUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9S/c1-16-23-7-19(27-16)10-30(11-20-8-24-17(2)28-20)5-4-6-31(13-22-14-32-15-26-22)12-21-9-25-18(3)29-21/h7-9,14-15H,4-6,10-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine has a molecular weight of 453.62 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-tris[(2-methyl-1H-imidazol-5-yl)methyl]-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 58621221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).