1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine

C18H22N4OS — CID 75373795

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
SMILESCc1cnc(CN(C)C2CCN(Cc3nc4ccccc4s3)C2)o1
InChIInChI=1S/C18H22N4OS/c1-13-9-19-17(23-13)11-21(2)14-7-8-22(10-14)12-18-20-15-5-3-4-6-16(15)24-18/h3-6,9,14H,7-8,10-12H2,1-2H3
InChIKeyPBUUNTVDDBRXPY-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.30
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine

1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine (PubChem CID 75373795) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
PubChem CID75373795
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
SMILESCc1cnc(CN(C)C2CCN(Cc3nc4ccccc4s3)C2)o1
InChIInChI=1S/C18H22N4OS/c1-13-9-19-17(23-13)11-21(2)14-7-8-22(10-14)12-18-20-15-5-3-4-6-16(15)24-18/h3-6,9,14H,7-8,10-12H2,1-2H3
InChIKeyPBUUNTVDDBRXPY-UHFFFAOYSA-N
XLogP3.30
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine (CID 75373795) is 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine is Cc1cnc(CN(C)C2CCN(Cc3nc4ccccc4s3)C2)o1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine?
The InChIKey is PBUUNTVDDBRXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-9-19-17(23-13)11-21(2)14-7-8-22(10-14)12-18-20-15-5-3-4-6-16(15)24-18/h3-6,9,14H,7-8,10-12H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine?
1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine has a molecular weight of 342.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 75373795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).