N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

C15H18N4O2S — CID 6539206

IUPACN-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCCCn3ccnc3)sc2cc1OC
InChIInChI=1S/C15H18N4O2S/c1-20-12-8-11-14(9-13(12)21-2)22-15(18-11)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeySHJILGRDUFMVAB-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.01
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (PubChem CID 6539206) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
PubChem CID6539206
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCCCn3ccnc3)sc2cc1OC
InChIInChI=1S/C15H18N4O2S/c1-20-12-8-11-14(9-13(12)21-2)22-15(18-11)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeySHJILGRDUFMVAB-UHFFFAOYSA-N
XLogP3.01
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Cudc-305
CID 44156921
N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 7086360
N-[3-(1H-imidazol-1-yl)propyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 6539205
8-[[6-(Dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 66576834
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-thiazol-2-yl)urea
CID 155564634
7-pyrrolidin-1-yl-N-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 127044518
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide
CID 134136853
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
CID 134147178
N-(2,2-dideuterio-1,3-benzodioxol-5-yl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine;hydrochloride
CID 162425818
2-(2-Thiazol-5-yl-benzoimidazol-1-yl)-N-(3,4,5-trimethoxy-phenyl)-acetamide
CID 647834
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1,3-thiazol-5-yl)-1H-benzimidazol-1-yl]acetamide
CID 1150224
N-(3H-imidazo[4,5-c]pyridin-2-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 44523387

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (CID 6539206) is N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is COc1cc2nc(NCCCn3ccnc3)sc2cc1OC.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The InChIKey is SHJILGRDUFMVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-20-12-8-11-14(9-13(12)21-2)22-15(18-11)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine has a molecular weight of 318.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6539206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).