3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol

C13H18N2OS — CID 116969683

IUPAC3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol
SMILESCC(C)C(CO)Cc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C13H18N2OS/c1-9(2)10(7-16)6-13-15-12(8-17-13)11-4-3-5-14-11/h3-5,8-10,14,16H,6-7H2,1-2H3
InChIKeyREIHFCSMSBVUKD-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.95
Rot. Bonds5

About 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol

3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol (PubChem CID 116969683) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol
PubChem CID116969683
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol
SMILESCC(C)C(CO)Cc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C13H18N2OS/c1-9(2)10(7-16)6-13-15-12(8-17-13)11-4-3-5-14-11/h3-5,8-10,14,16H,6-7H2,1-2H3
InChIKeyREIHFCSMSBVUKD-UHFFFAOYSA-N
XLogP2.95
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol with MolForge

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Related Compounds

3-methyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butan-1-ol
CID 116969681
2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
CID 116969749
4-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butan-1-ol
CID 116968651
2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetic acid
CID 116965645
N-ethyl-2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]ethanamine
CID 116968355
2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole
CID 17423714
2-[(4-cyclobutyl-1,3-thiazol-2-yl)methyl]-3-methylbutan-1-ol
CID 116969693
N-methyl-2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 104513360
2-methyl-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-1-ol
CID 82117281
4-methyl-1-(4-phenyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103456577
4-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclohexan-1-ol
CID 116966606
3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-ol
CID 82123236

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The IUPAC name of 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol (CID 116969683) is 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The canonical SMILES for 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol is CC(C)C(CO)Cc1nc(-c2ccc[nH]2)cs1.
What is the InChIKey of 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The InChIKey is REIHFCSMSBVUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(2)10(7-16)6-13-15-12(8-17-13)11-4-3-5-14-11/h3-5,8-10,14,16H,6-7H2,1-2H3.
What are the key properties of 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol has a molecular weight of 250.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol is sourced from PubChem (CID 116969683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).