N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine

C12H21N3S — CID 115088028

IUPACN-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine
SMILESCNCCCc1csc(CC2CCNC2)n1
InChIInChI=1S/C12H21N3S/c1-13-5-2-3-11-9-16-12(15-11)7-10-4-6-14-8-10/h9-10,13-14H,2-8H2,1H3
InChIKeyFVEMJQHLFDBLSK-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.45
Rot. Bonds6

About N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine

N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine (PubChem CID 115088028) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine
PubChem CID115088028
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine
SMILESCNCCCc1csc(CC2CCNC2)n1
InChIInChI=1S/C12H21N3S/c1-13-5-2-3-11-9-16-12(15-11)7-10-4-6-14-8-10/h9-10,13-14H,2-8H2,1H3
InChIKeyFVEMJQHLFDBLSK-UHFFFAOYSA-N
XLogP1.45
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]methanamine
CID 115087985
N-methyl-1-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-2-amine
CID 115088010
N-methyl-3-[2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115088029
N-methyl-2-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 115088156
4-propan-2-yl-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 105464499
4-(2-fluoropropan-2-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 84792291
2-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-ol
CID 115087963
4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116828990
2-cyclopropyl-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 82659962
N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine
CID 115087886
2-(azetidin-3-ylmethyl)-4-pyrrolidin-3-yl-1,3-thiazole
CID 115034159
2-(azetidin-3-ylmethyl)-4-piperidin-4-yl-1,3-thiazole
CID 115042296

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine (CID 115088028) is N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine is CNCCCc1csc(CC2CCNC2)n1.
What is the InChIKey of N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine?
The InChIKey is FVEMJQHLFDBLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-13-5-2-3-11-9-16-12(15-11)7-10-4-6-14-8-10/h9-10,13-14H,2-8H2,1H3.
What are the key properties of N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine?
N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine is sourced from PubChem (CID 115088028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).