N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C15H16ClN3O2 — CID 146130539

IUPACN-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1c(Cl)cncc1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C15H16ClN3O2/c1-9-11(16)7-17-8-12(9)18-15(20)14-10-5-3-2-4-6-13(10)21-19-14/h7-8H,2-6H2,1H3,(H,18,20)
InChIKeyHFELNVLBENWICM-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.55
Rot. Bonds2

About N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 146130539) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID146130539
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC NameN-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1c(Cl)cncc1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C15H16ClN3O2/c1-9-11(16)7-17-8-12(9)18-15(20)14-10-5-3-2-4-6-13(10)21-19-14/h7-8H,2-6H2,1H3,(H,18,20)
InChIKeyHFELNVLBENWICM-UHFFFAOYSA-N
XLogP3.55
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 146130539) is N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1c(Cl)cncc1NC(=O)c1noc2c1CCCCC2.
What is the InChIKey of N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is HFELNVLBENWICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-9-11(16)7-17-8-12(9)18-15(20)14-10-5-3-2-4-6-13(10)21-19-14/h7-8H,2-6H2,1H3,(H,18,20).
What are the key properties of N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 305.76 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 146130539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).