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

C19H25N3O2S — CID 128998837

IUPAC1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)CC1CCN(Cc2cccc3c2OCO3)C1
InChIInChI=1S/C19H25N3O2S/c1-14-18(25-12-20-14)11-21(2)8-15-6-7-22(9-15)10-16-4-3-5-17-19(16)24-13-23-17/h3-5,12,15H,6-11,13H2,1-2H3
InChIKeyBPXGQKCUZJLEMO-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.13
Rot. Bonds6

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

1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 128998837) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID128998837
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)CC1CCN(Cc2cccc3c2OCO3)C1
InChIInChI=1S/C19H25N3O2S/c1-14-18(25-12-20-14)11-21(2)8-15-6-7-22(9-15)10-16-4-3-5-17-19(16)24-13-23-17/h3-5,12,15H,6-11,13H2,1-2H3
InChIKeyBPXGQKCUZJLEMO-UHFFFAOYSA-N
XLogP3.13
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 128998837) is 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1ncsc1CN(C)CC1CCN(Cc2cccc3c2OCO3)C1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is BPXGQKCUZJLEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-14-18(25-12-20-14)11-21(2)8-15-6-7-22(9-15)10-16-4-3-5-17-19(16)24-13-23-17/h3-5,12,15H,6-11,13H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 359.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 128998837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).