2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C15H25N3OS — CID 63512716

IUPAC2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCCN(CC)C1CCN(c2nc3c(s2)C(O)CCC3)C1
InChIInChI=1S/C15H25N3OS/c1-3-17(4-2)11-8-9-18(10-11)15-16-12-6-5-7-13(19)14(12)20-15/h11,13,19H,3-10H2,1-2H3
InChIKeyBSZAVSGQASAWKC-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.43
Rot. Bonds4

About 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 63512716) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID63512716
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCCN(CC)C1CCN(c2nc3c(s2)C(O)CCC3)C1
InChIInChI=1S/C15H25N3OS/c1-3-17(4-2)11-8-9-18(10-11)15-16-12-6-5-7-13(19)14(12)20-15/h11,13,19H,3-10H2,1-2H3
InChIKeyBSZAVSGQASAWKC-UHFFFAOYSA-N
XLogP2.43
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 63512716) is 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is CCN(CC)C1CCN(c2nc3c(s2)C(O)CCC3)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is BSZAVSGQASAWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-3-17(4-2)11-8-9-18(10-11)15-16-12-6-5-7-13(19)14(12)20-15/h11,13,19H,3-10H2,1-2H3.
What are the key properties of 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 295.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 63512716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).