5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine

C13H16N6S2 — CID 103382750

IUPAC5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
SMILESCc1nc(-c2c(N)nsc2NCCCn2ccnc2)cs1
InChIInChI=1S/C13H16N6S2/c1-9-17-10(7-20-9)11-12(14)18-21-13(11)16-3-2-5-19-6-4-15-8-19/h4,6-8,16H,2-3,5H2,1H3,(H2,14,18)
InChIKeyMCVBWVGTCNKSBQ-UHFFFAOYSA-N
MW320.45 g/mol
LogP2.86
Rot. Bonds6

About 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine

5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine (PubChem CID 103382750) has the molecular formula C13H16N6S2 and a molecular weight of 320.45 g/mol. Its IUPAC name is 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
PubChem CID103382750
Molecular FormulaC13H16N6S2
Molecular Weight320.45 g/mol
Exact Mass320.09
IUPAC Name5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
SMILESCc1nc(-c2c(N)nsc2NCCCn2ccnc2)cs1
InChIInChI=1S/C13H16N6S2/c1-9-17-10(7-20-9)11-12(14)18-21-13(11)16-3-2-5-19-6-4-15-8-19/h4,6-8,16H,2-3,5H2,1H3,(H2,14,18)
InChIKeyMCVBWVGTCNKSBQ-UHFFFAOYSA-N
XLogP2.86
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]amino]pentan-2-ol
CID 106138945
ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103382747
5-N-(3-imidazol-1-ylpropyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
CID 103382745
4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine
CID 103360335
5-N-[(1-methylpyrazol-3-yl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103383828
5-N-(2-imidazol-1-ylethyl)-4-methyl-1,2-thiazole-3,5-diamine
CID 103359501
5-N-(4-imidazol-1-ylbutyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103360334
5-N-[2-(3-methylbutoxy)ethyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103379335
4-[[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]amino]-1-methoxybutan-2-ol
CID 106249139
3-[[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]amino]-N-propan-2-ylpropanamide
CID 103384097
5-N-[(4-bromothiophen-2-yl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103378654
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47447578

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine (CID 103382750) is 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine is Cc1nc(-c2c(N)nsc2NCCCn2ccnc2)cs1.
What is the InChIKey of 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?
The InChIKey is MCVBWVGTCNKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S2/c1-9-17-10(7-20-9)11-12(14)18-21-13(11)16-3-2-5-19-6-4-15-8-19/h4,6-8,16H,2-3,5H2,1H3,(H2,14,18).
What are the key properties of 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine?
5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine has a molecular weight of 320.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103382750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).