1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol

C13H18N2OS — CID 79109998

IUPAC1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2cnc(C)s2)c1
InChIInChI=1S/C13H18N2OS/c1-3-4-13(16)11-5-6-15(8-11)9-12-7-14-10(2)17-12/h5-8,13,16H,3-4,9H2,1-2H3
InChIKeyFRAFWFZBAHPHOB-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.13
Rot. Bonds5

About 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol

1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol (PubChem CID 79109998) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol
PubChem CID79109998
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2cnc(C)s2)c1
InChIInChI=1S/C13H18N2OS/c1-3-4-13(16)11-5-6-15(8-11)9-12-7-14-10(2)17-12/h5-8,13,16H,3-4,9H2,1-2H3
InChIKeyFRAFWFZBAHPHOB-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol (CID 79109998) is 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(Cc2cnc(C)s2)c1.
What is the InChIKey of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol?
The InChIKey is FRAFWFZBAHPHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-4-13(16)11-5-6-15(8-11)9-12-7-14-10(2)17-12/h5-8,13,16H,3-4,9H2,1-2H3.
What are the key properties of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol?
1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol has a molecular weight of 250.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 79109998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).