[1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid

C17H19N5O2S — CID 90338840

IUPAC[1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(C(C#N)c2cnc(-c3ccccn3)s2)CC1
InChIInChI=1S/C17H19N5O2S/c1-21(17(23)24)12-5-8-22(9-6-12)14(10-18)15-11-20-16(25-15)13-4-2-3-7-19-13/h2-4,7,11-12,14H,5-6,8-9H2,1H3,(H,23,24)
InChIKeyTZQSRIYNMDYUOD-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.84
Rot. Bonds4

About [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid

[1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid (PubChem CID 90338840) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid
PubChem CID90338840
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name[1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(C(C#N)c2cnc(-c3ccccn3)s2)CC1
InChIInChI=1S/C17H19N5O2S/c1-21(17(23)24)12-5-8-22(9-6-12)14(10-18)15-11-20-16(25-15)13-4-2-3-7-19-13/h2-4,7,11-12,14H,5-6,8-9H2,1H3,(H,23,24)
InChIKeyTZQSRIYNMDYUOD-UHFFFAOYSA-N
XLogP2.84
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid?
The IUPAC name of [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid (CID 90338840) is [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid?
The canonical SMILES for [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(C(C#N)c2cnc(-c3ccccn3)s2)CC1.
What is the InChIKey of [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid?
The InChIKey is TZQSRIYNMDYUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-21(17(23)24)12-5-8-22(9-6-12)14(10-18)15-11-20-16(25-15)13-4-2-3-7-19-13/h2-4,7,11-12,14H,5-6,8-9H2,1H3,(H,23,24).
What are the key properties of [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid?
[1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 357.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyano-(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 90338840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).