N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine

C19H31N3S — CID 4839146

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C19H31N3S/c1-3-22(4-2)6-5-20-18-21-17(13-23-18)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,3-12H2,1-2H3,(H,20,21)
InChIKeyXXRROMUCCADTOR-UHFFFAOYSA-N
MW333.55 g/mol
LogP4.36
Rot. Bonds7

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 4839146) has the molecular formula C19H31N3S and a molecular weight of 333.55 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID4839146
Molecular FormulaC19H31N3S
Molecular Weight333.55 g/mol
Exact Mass333.22
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C19H31N3S/c1-3-22(4-2)6-5-20-18-21-17(13-23-18)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,3-12H2,1-2H3,(H,20,21)
InChIKeyXXRROMUCCADTOR-UHFFFAOYSA-N
XLogP4.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-adamantyl)-N-methyl-1,3-thiazol-2-amine
CID 2872194
N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-methyl-oxalamide
CID 2870842
4-(1-Adamantyl)-1,3-thiazol-2-amine
CID 616434
4-Adamantan-1-ylmethyl-thiazol-2-ylamine
CID 2836061
4-(1-Adamantyl)-2-aminothiazole hydrochloride
CID 2828153
4-(1-adamantyl)-N-ethyl-1,3-thiazol-2-amine
CID 2834325
4-(1-Adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 4838460
N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-(2-dimethylamino-ethyl)-oxalamide
CID 2870807
4-(1-adamantyl)-N-ethyl-1,3-thiazol-2-amine Hydrochloride
CID 2834326
N-[4-(1-adamantyl)thiazol-2-yl]-2-methyl-propanamide
CID 24575844
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 42597777

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine (CID 4839146) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is XXRROMUCCADTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-3-22(4-2)6-5-20-18-21-17(13-23-18)19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,3-12H2,1-2H3,(H,20,21).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 333.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 4839146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).