N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H21N3S — CID 82424672

IUPACN-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CN2CCCC2)s1
InChIInChI=1S/C12H21N3S/c1-2-5-13-8-11-9-14-12(16-11)10-15-6-3-4-7-15/h9,13H,2-8,10H2,1H3
InChIKeyHFRGBYWIIQCLEK-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.24
Rot. Bonds6

About N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82424672) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82424672
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CN2CCCC2)s1
InChIInChI=1S/C12H21N3S/c1-2-5-13-8-11-9-14-12(16-11)10-15-6-3-4-7-15/h9,13H,2-8,10H2,1H3
InChIKeyHFRGBYWIIQCLEK-UHFFFAOYSA-N
XLogP2.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82425126
N-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107555665
N-[[2-(cyclopentylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65140276
N-[[2-(2-ethylazepan-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104692497
N-[[2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424873
N-[[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 63151751
N-[[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 79924400
N-[[2-(azepan-1-yl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82425438
N-[[2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62329930
N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82423466
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62750277
N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62967414

Frequently Asked Questions

What is the IUPAC name of N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82424672) is N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(CN2CCCC2)s1.
What is the InChIKey of N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is HFRGBYWIIQCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-2-5-13-8-11-9-14-12(16-11)10-15-6-3-4-7-15/h9,13H,2-8,10H2,1H3.
What are the key properties of N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82424672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).