5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol

C16H22N2O2S — CID 116686412

IUPAC5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol
SMILESCc1ccc(CC(C)NCc2c(CO)cnc(C)c2O)s1
InChIInChI=1S/C16H22N2O2S/c1-10(6-14-5-4-11(2)21-14)17-8-15-13(9-19)7-18-12(3)16(15)20/h4-5,7,10,17,19-20H,6,8-9H2,1-3H3
InChIKeyBNNKHLKIOOREPT-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.68
Rot. Bonds6

About 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol

5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol (PubChem CID 116686412) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol
PubChem CID116686412
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol
SMILESCc1ccc(CC(C)NCc2c(CO)cnc(C)c2O)s1
InChIInChI=1S/C16H22N2O2S/c1-10(6-14-5-4-11(2)21-14)17-8-15-13(9-19)7-18-12(3)16(15)20/h4-5,7,10,17,19-20H,6,8-9H2,1-3H3
InChIKeyBNNKHLKIOOREPT-UHFFFAOYSA-N
XLogP2.68
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol (CID 116686412) is 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol is Cc1ccc(CC(C)NCc2c(CO)cnc(C)c2O)s1.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol?
The InChIKey is BNNKHLKIOOREPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10(6-14-5-4-11(2)21-14)17-8-15-13(9-19)7-18-12(3)16(15)20/h4-5,7,10,17,19-20H,6,8-9H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol?
5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol has a molecular weight of 306.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol is sourced from PubChem (CID 116686412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).