1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine

C21H30N6S — CID 145104394

IUPAC1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)Nc1nc(-c2cccc(N3CC[C@H]4CCCCC4C3)n2)cs1
InChIInChI=1S/C21H30N6S/c1-3-23-20(22-2)26-21-25-18(14-28-21)17-9-6-10-19(24-17)27-12-11-15-7-4-5-8-16(15)13-27/h6,9-10,14-16H,3-5,7-8,11-13H2,1-2H3,(H2,22,23,25,26)/t15-,16?/m1/s1
InChIKeyIESIOVHCBGBAAN-AAFJCEBUSA-N
MW398.58 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine

1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine (PubChem CID 145104394) has the molecular formula C21H30N6S and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
PubChem CID145104394
Molecular FormulaC21H30N6S
Molecular Weight398.58 g/mol
Exact Mass398.23
IUPAC Name1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)Nc1nc(-c2cccc(N3CC[C@H]4CCCCC4C3)n2)cs1
InChIInChI=1S/C21H30N6S/c1-3-23-20(22-2)26-21-25-18(14-28-21)17-9-6-10-19(24-17)27-12-11-15-7-4-5-8-16(15)13-27/h6,9-10,14-16H,3-5,7-8,11-13H2,1-2H3,(H2,22,23,25,26)/t15-,16?/m1/s1
InChIKeyIESIOVHCBGBAAN-AAFJCEBUSA-N
XLogP4.23
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine
CID 145105142
1-ethyl-2-methyl-3-[4-[1-(methylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]guanidine
CID 145104855
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-propylpyridin-2-amine
CID 80789221
2-(6-fluoro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 61227818
2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 63586162
1,3-diazinane;ethane;[1-[6-[2-(methylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-3-yl]methanol
CID 145105083
6-(3-cyclopropylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 122057511
sodium;2-[6-(3-azabicyclo[4.1.0]heptan-3-yl)-2-pyridinyl]phenol;hydroxide
CID 145004696
1-ethyl-2-methyl-3-phenylguanidine
CID 140989198
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111261165
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569291
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443627

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
The IUPAC name of 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine (CID 145104394) is 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine.
What is the SMILES notation for 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
The canonical SMILES for 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine is CCN/C(=N\C)Nc1nc(-c2cccc(N3CC[C@H]4CCCCC4C3)n2)cs1.
What is the InChIKey of 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
The InChIKey is IESIOVHCBGBAAN-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H30N6S/c1-3-23-20(22-2)26-21-25-18(14-28-21)17-9-6-10-19(24-17)27-12-11-15-7-4-5-8-16(15)13-27/h6,9-10,14-16H,3-5,7-8,11-13H2,1-2H3,(H2,22,23,25,26)/t15-,16?/m1/s1.
What are the key properties of 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine?
1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine has a molecular weight of 398.58 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-3-ethyl-2-methylguanidine is sourced from PubChem (CID 145104394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).