4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one

C9H15N3OS — CID 106379976

IUPAC4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2CCCN2)cs1
InChIInChI=1S/C9H15N3OS/c13-9-12-8(6-14-9)5-10-4-7-2-1-3-11-7/h6-7,10-11H,1-5H2,(H,12,13)
InChIKeyAAJRHKLAPUBXFQ-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.28
Rot. Bonds4

About 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one

4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379976) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106379976
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2CCCN2)cs1
InChIInChI=1S/C9H15N3OS/c13-9-12-8(6-14-9)5-10-4-7-2-1-3-11-7/h6-7,10-11H,1-5H2,(H,12,13)
InChIKeyAAJRHKLAPUBXFQ-UHFFFAOYSA-N
XLogP0.28
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one (CID 106379976) is 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCC2CCCN2)cs1.
What is the InChIKey of 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is AAJRHKLAPUBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c13-9-12-8(6-14-9)5-10-4-7-2-1-3-11-7/h6-7,10-11H,1-5H2,(H,12,13).
What are the key properties of 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 213.31 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyrrolidin-2-ylmethylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).