[5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid

C15H14N4O2S — CID 141242989

IUPAC[5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid
SMILESCc1nc(NC(=O)O)sc1-c1ccnc(C2(C#N)CCC2)c1
InChIInChI=1S/C15H14N4O2S/c1-9-12(22-13(18-9)19-14(20)21)10-3-6-17-11(7-10)15(8-16)4-2-5-15/h3,6-7H,2,4-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyVVZNLQSYQFBAOO-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.55
Rot. Bonds3

About [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid

[5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid (PubChem CID 141242989) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid
PubChem CID141242989
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name[5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid
SMILESCc1nc(NC(=O)O)sc1-c1ccnc(C2(C#N)CCC2)c1
InChIInChI=1S/C15H14N4O2S/c1-9-12(22-13(18-9)19-14(20)21)10-3-6-17-11(7-10)15(8-16)4-2-5-15/h3,6-7H,2,4-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyVVZNLQSYQFBAOO-UHFFFAOYSA-N
XLogP3.55
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid (CID 141242989) is [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid is Cc1nc(NC(=O)O)sc1-c1ccnc(C2(C#N)CCC2)c1.
What is the InChIKey of [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is VVZNLQSYQFBAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-9-12(22-13(18-9)19-14(20)21)10-3-6-17-11(7-10)15(8-16)4-2-5-15/h3,6-7H,2,4-5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid?
[5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 314.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(1-cyanocyclobutyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 141242989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).