[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C12H17N3OS — CID 114409397

IUPAC[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2csc(C(C)N)n2)CC1
InChIInChI=1S/C12H17N3OS/c1-8-3-5-15(6-4-8)12(16)10-7-17-11(14-10)9(2)13/h3,7,9H,4-6,13H2,1-2H3
InChIKeyZZGAPMRZFQMHFU-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.96
Rot. Bonds2

About [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114409397) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114409397
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2csc(C(C)N)n2)CC1
InChIInChI=1S/C12H17N3OS/c1-8-3-5-15(6-4-8)12(16)10-7-17-11(14-10)9(2)13/h3,7,9H,4-6,13H2,1-2H3
InChIKeyZZGAPMRZFQMHFU-UHFFFAOYSA-N
XLogP1.96
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 114412289
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495456
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3773363
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 107217663
methyl 4-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 66388535
4-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 66388121
2-[1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]acetamide
CID 66388714
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 66389375
N-[1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]methanesulfonamide
CID 66388122
4-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxylic acid
CID 66389919
7-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091741
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66389634

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114409397) is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2csc(C(C)N)n2)CC1.
What is the InChIKey of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is ZZGAPMRZFQMHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-3-5-15(6-4-8)12(16)10-7-17-11(14-10)9(2)13/h3,7,9H,4-6,13H2,1-2H3.
What are the key properties of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 251.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114409397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).