N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine

C16H21N3S — CID 63280078

IUPACN-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine
SMILESCc1ncsc1CNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H21N3S/c1-13-16(20-12-18-13)11-17-10-14-4-6-15(7-5-14)19-8-2-3-9-19/h4-7,12,17H,2-3,8-11H2,1H3
InChIKeyDPGKKHIBADOBFT-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.34
Rot. Bonds5

About N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine (PubChem CID 63280078) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine
PubChem CID63280078
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine
SMILESCc1ncsc1CNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H21N3S/c1-13-16(20-12-18-13)11-17-10-14-4-6-15(7-5-14)19-8-2-3-9-19/h4-7,12,17H,2-3,8-11H2,1H3
InChIKeyDPGKKHIBADOBFT-UHFFFAOYSA-N
XLogP3.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
The IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine (CID 63280078) is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine is Cc1ncsc1CNCc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
The InChIKey is DPGKKHIBADOBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-13-16(20-12-18-13)11-17-10-14-4-6-15(7-5-14)19-8-2-3-9-19/h4-7,12,17H,2-3,8-11H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine has a molecular weight of 287.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine is sourced from PubChem (CID 63280078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).