1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol

C15H20N2OS — CID 115758778

IUPAC1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H20N2OS/c1-11(18)9-12-5-4-8-17(12)10-15-16-13-6-2-3-7-14(13)19-15/h2-3,6-7,11-12,18H,4-5,8-10H2,1H3
InChIKeyDTNWQUXQBGXGDA-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.03
Rot. Bonds4

About 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol

1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 115758778) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
PubChem CID115758778
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H20N2OS/c1-11(18)9-12-5-4-8-17(12)10-15-16-13-6-2-3-7-14(13)19-15/h2-3,6-7,11-12,18H,4-5,8-10H2,1H3
InChIKeyDTNWQUXQBGXGDA-UHFFFAOYSA-N
XLogP3.03
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104631990
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136
1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
CID 104631037
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758703
1-[1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321893
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 120841920
1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 47055497
1-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321883
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-ol
CID 114337925
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321888

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol (CID 115758778) is 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol is CC(O)CC1CCCN1Cc1nc2ccccc2s1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is DTNWQUXQBGXGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11(18)9-12-5-4-8-17(12)10-15-16-13-6-2-3-7-14(13)19-15/h2-3,6-7,11-12,18H,4-5,8-10H2,1H3.
What are the key properties of 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol?
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 276.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 115758778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).