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

C17H23N3S — CID 71921421

IUPAC1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine
SMILESCc1nc(CNC2CCN(Cc3ccccc3)C2)sc1C
InChIInChI=1S/C17H23N3S/c1-13-14(2)21-17(19-13)10-18-16-8-9-20(12-16)11-15-6-4-3-5-7-15/h3-7,16,18H,8-12H2,1-2H3
InChIKeyDOGNXIOYFHQGSZ-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.12
Rot. Bonds5

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

1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine (PubChem CID 71921421) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine
PubChem CID71921421
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine
SMILESCc1nc(CNC2CCN(Cc3ccccc3)C2)sc1C
InChIInChI=1S/C17H23N3S/c1-13-14(2)21-17(19-13)10-18-16-8-9-20(12-16)11-15-6-4-3-5-7-15/h3-7,16,18H,8-12H2,1-2H3
InChIKeyDOGNXIOYFHQGSZ-UHFFFAOYSA-N
XLogP3.12
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine (CID 71921421) is 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine is Cc1nc(CNC2CCN(Cc3ccccc3)C2)sc1C.
What is the InChIKey of 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine?
The InChIKey is DOGNXIOYFHQGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-13-14(2)21-17(19-13)10-18-16-8-9-20(12-16)11-15-6-4-3-5-7-15/h3-7,16,18H,8-12H2,1-2H3.
What are the key properties of 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine?
1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine has a molecular weight of 301.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 71921421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).