1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine

C18H25N3S — CID 56707683

IUPAC1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine
SMILESCc1nc(CCNC2CCN(Cc3ccccc3)C2)sc1C
InChIInChI=1S/C18H25N3S/c1-14-15(2)22-18(20-14)8-10-19-17-9-11-21(13-17)12-16-6-4-3-5-7-16/h3-7,17,19H,8-13H2,1-2H3
InChIKeyYUYIBXHSTFOOAD-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.17
Rot. Bonds6

About 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine

1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine (PubChem CID 56707683) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine
PubChem CID56707683
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine
SMILESCc1nc(CCNC2CCN(Cc3ccccc3)C2)sc1C
InChIInChI=1S/C18H25N3S/c1-14-15(2)22-18(20-14)8-10-19-17-9-11-21(13-17)12-16-6-4-3-5-7-16/h3-7,17,19H,8-13H2,1-2H3
InChIKeyYUYIBXHSTFOOAD-UHFFFAOYSA-N
XLogP3.17
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-Benzyl-piperidin-4-yl)-(2-phenyl-thiazol-4-ylmethyl)-amine
CID 12050200
((S)-1-Benzyl-pyrrolidin-3-ylmethyl)-(2-phenyl-thiazol-4-ylmethyl)-amine
CID 44304652
5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 71712729
5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 71712730
5-(2-methylpropyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 71712731
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propyl-1,3-thiazole
CID 95338888
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
CID 95339542
(5-Methyl-4-phenyl-1,3-thiazol-2-yl)methanamine
CID 3506452
(4-Methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
CID 2795495
5-ethyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 71712727
2-(3-Phenylpropyl)-4-propan-2-yl-5-pyrrolidin-1-yl-1,3-thiazole
CID 169259953
4-Methyl-2-(3-phenylpropyl)-5-pyrrolidin-1-yl-1,3-thiazole
CID 169259988

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine (CID 56707683) is 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine is Cc1nc(CCNC2CCN(Cc3ccccc3)C2)sc1C.
What is the InChIKey of 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is YUYIBXHSTFOOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-14-15(2)22-18(20-14)8-10-19-17-9-11-21(13-17)12-16-6-4-3-5-7-16/h3-7,17,19H,8-13H2,1-2H3.
What are the key properties of 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine?
1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 315.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 56707683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).