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

C25H42N8S — CID 21084486

IUPACN-[[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
SMILESCCCN(CCC)CCCCN(C)Cc1nc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cs1
InChIInChI=1S/C25H42N8S/c1-5-13-32(14-6-2)16-8-7-15-31(4)19-24-30-22(20-34-24)17-33(18-23-26-9-10-27-23)21(3)25-28-11-12-29-25/h9-12,20-21H,5-8,13-19H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySPDTXLNEMMBNSZ-UHFFFAOYSA-N
MW486.73 g/mol
LogP4.69
Rot. Bonds17

About 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

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 (PubChem CID 21084486) has the molecular formula C25H42N8S and a molecular weight of 486.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID21084486
Molecular FormulaC25H42N8S
Molecular Weight486.73 g/mol
Exact Mass486.33
IUPAC NameN-[[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
SMILESCCCN(CCC)CCCCN(C)Cc1nc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cs1
InChIInChI=1S/C25H42N8S/c1-5-13-32(14-6-2)16-8-7-15-31(4)19-24-30-22(20-34-24)17-33(18-23-26-9-10-27-23)21(3)25-28-11-12-29-25/h9-12,20-21H,5-8,13-19H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySPDTXLNEMMBNSZ-UHFFFAOYSA-N
XLogP4.69
TPSA79.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.73
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)CCCCN(C)Cc1nc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cs1.
What is the InChIKey of 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?
The InChIKey is SPDTXLNEMMBNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N8S/c1-5-13-32(14-6-2)16-8-7-15-31(4)19-24-30-22(20-34-24)17-33(18-23-26-9-10-27-23)21(3)25-28-11-12-29-25/h9-12,20-21H,5-8,13-19H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 486.73 g/mol, XLogP of 4.69, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21084486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).